6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C20H16N4O3 — CID 46261899

IUPAC6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3C2Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16N4O3/c1-13-7-9-15(10-8-13)23-19(18-17(20(23)25)6-3-11-21-18)22-14-4-2-5-16(12-14)24(26)27/h2-12,19,22H,1H3
InChIKeyUPGFCEGNOYISGG-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.07
Rot. Bonds4

About 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 46261899) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID46261899
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3C2Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16N4O3/c1-13-7-9-15(10-8-13)23-19(18-17(20(23)25)6-3-11-21-18)22-14-4-2-5-16(12-14)24(26)27/h2-12,19,22H,1H3
InChIKeyUPGFCEGNOYISGG-UHFFFAOYSA-N
XLogP4.07
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92669360
(7S)-7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714523
7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582369
7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359791
3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
CID 92714491
(7R)-7-(3,5-dichloroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666230
(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666223
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666233
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
(7S)-7-(5-chloro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714473
(7R)-7-(4-fluoro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714504

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 46261899) is 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(N2C(=O)c3cccnc3C2Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UPGFCEGNOYISGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-13-7-9-15(10-8-13)23-19(18-17(20(23)25)6-3-11-21-18)22-14-4-2-5-16(12-14)24(26)27/h2-12,19,22H,1H3.
What are the key properties of 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 360.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 46261899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).