2-(chloromethyl)-5,5-dimethyl-3H,6H-benzo[h]quinazolin-4-one|2-(chloromethyl)-5,5-dimethyl-3H,4H,5H,6H-benzo[h]quinazolin-4-one|2-(chloromethyl)-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one

General Information

Structure

Molecular Formula

C₁₅H₁₅ClN₂O

Molecular Mass

274.7454

Exact Mass

274.08729079

Charge

InChI

InChI=1S/C15H15ClN2O/c1-15(2)7-9-5-3-4-6-10(9)13-12(15)14(19)18-11(8-16)17-13/h3-6H,7-8H2,1-2H3,(H,17,18,19)

InChIKey

YMHSYAMTORFTKO-UHFFFAOYSA-N

Canonic Smiles

ClCc1nc2c3ccccc3CC(c2c(=O)[nH]1)(C)C

Isomeric Smiles

c12c(nc([nH]c1=O)CCl)c1c(CC2(C)C)cccc1

Calculated Properties

JChem

Acid pKa

10.206896

H Acceptors

H Donor

LogD (pH = 5.5)

2.3584669

LogD (pH = 7.4)

2.3578768

Log P

2.3584766

Molar Refractivity

76.4058

Polarizability

28.944668

Polar Surface Area

41.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-(chloromethyl)-5,5-dimethyl-3H,6H-benzo[h]quinazolin-4-one

IUPAC name

2-(chloromethyl)-5,5-dimethyl-3H,4H,5H,6H-benzo[h]quinazolin-4-one

Synonyms

2-(chloromethyl)-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one

Names and Identifiers

Registration numbers

PubChem CID

16394967

PubChem SID

162216851

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122498