1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C29H24N4O4 — CID 5276066

IUPAC1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4[N+](=O)[O-])ccc3c1)n2C1CCCCC1
InChIInChI=1S/C29H24N4O4/c34-29(35)20-12-15-27-25(17-20)31-28(32(27)21-6-2-1-3-7-21)19-11-13-23-18(16-19)10-14-24(30-23)22-8-4-5-9-26(22)33(36)37/h4-5,8-17,21H,1-3,6-7H2,(H,34,35)
InChIKeyDGBVWRXAQFNDBP-UHFFFAOYSA-N
MW492.54 g/mol
LogP7.03
Rot. Bonds5

About 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276066) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276066
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Name1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4[N+](=O)[O-])ccc3c1)n2C1CCCCC1
InChIInChI=1S/C29H24N4O4/c34-29(35)20-12-15-27-25(17-20)31-28(32(27)21-6-2-1-3-7-21)19-11-13-23-18(16-19)10-14-24(30-23)22-8-4-5-9-26(22)33(36)37/h4-5,8-17,21H,1-3,6-7H2,(H,34,35)
InChIKeyDGBVWRXAQFNDBP-UHFFFAOYSA-N
XLogP7.03
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276066) is 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4[N+](=O)[O-])ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is DGBVWRXAQFNDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c34-29(35)20-12-15-27-25(17-20)31-28(32(27)21-6-2-1-3-7-21)19-11-13-23-18(16-19)10-14-24(30-23)22-8-4-5-9-26(22)33(36)37/h4-5,8-17,21H,1-3,6-7H2,(H,34,35).
What are the key properties of 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).