4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one

C20H13Cl2N3O3 — CID 170928931

IUPAC4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one
SMILESO=c1ccc2c(ccn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C20H13Cl2N3O3/c21-15-10-14(25(27)28)11-16(22)20(15)23-9-8-18-17(23)6-7-19(26)24(18)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyFNJGGWCPWOMUOK-UHFFFAOYSA-N
MW414.25 g/mol
LogP5.06
Rot. Bonds4

About 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one

4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one (PubChem CID 170928931) has the molecular formula C20H13Cl2N3O3 and a molecular weight of 414.25 g/mol. Its IUPAC name is 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one
PubChem CID170928931
Molecular FormulaC20H13Cl2N3O3
Molecular Weight414.25 g/mol
Exact Mass413.03
IUPAC Name4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one
SMILESO=c1ccc2c(ccn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C20H13Cl2N3O3/c21-15-10-14(25(27)28)11-16(22)20(15)23-9-8-18-17(23)6-7-19(26)24(18)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyFNJGGWCPWOMUOK-UHFFFAOYSA-N
XLogP5.06
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.25
LogP ≤ 55.06
H-Bond Donors ≤ 50
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'}

Analyze 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
9-benzyl-3,6-dinitrocarbazole
CID 5059102
10-benzyl-2-nitroacridin-9-one
CID 12751568
1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole
CID 170874219
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
4-cyclopentyl-1-(2,6-dichloro-4-nitrophenyl)pyrazolo[4,5-b]pyridin-5-one
CID 170928924
2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one
CID 163211127
2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
CID 12802770
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
9-benzyl-7-nitro-2,3-dihydro-1H-carbazol-4-one
CID 135017217
1-benzyl-N-(2-chloro-4-nitrophenyl)-6-oxopyridine-3-carboxamide
CID 110382697

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one (CID 170928931) is 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one is O=c1ccc2c(ccn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is FNJGGWCPWOMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3/c21-15-10-14(25(27)28)11-16(22)20(15)23-9-8-18-17(23)6-7-19(26)24(18)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one?
4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 414.25 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2,6-dichloro-4-nitrophenyl)pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 170928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).