CAS 386715-47-5|11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde|11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde|1,2-Dihydro-4-oxo-pyrr...

General Information

Structure

Molecular Formula

C₁₂H₉NO₂

Molecular Mass

199.20536

Exact Mass

199.06332853

Charge

InChI

InChI=1S/C12H9NO2/c14-7-10-6-9-3-1-2-8-4-5-13(11(8)9)12(10)15/h1-3,6-7H,4-5H2

InChIKey

BHQKLXHVZPNJJF-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2cccc3c2n(c1=O)CC3

Isomeric Smiles

c1cc2c3c(c1)cc(c(=O)n3CC2)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.92972374

LogD (pH = 7.4)

0.92972374

Log P

0.92972374

Molar Refractivity

56.8536

Polarizability

21.014692

Polar Surface Area

37.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde 11-oxo-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde

IUPAC name

11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde 11-oxo-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde

Synonyms

1,2-Dihydro-4-oxo-pyrrolo[3,2,1-ij]-quinoline-5-carboxaldehyde1,2-Dihydro-4-oxopyrrolo[3,2,1-ij]quinoline-5-carboxaldehyde4-oxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-5-carbaldehyde

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties