2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid

C19H18N4O5 — CID 56690839

IUPAC2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCCCCn1c(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)nc2ccccc21
InChIInChI=1S/C19H18N4O5/c1-2-3-10-22-16-7-5-4-6-15(16)20-19(22)21-17(24)13-9-8-12(23(27)28)11-14(13)18(25)26/h4-9,11H,2-3,10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyWWCYPTBAFGGARH-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.70
Rot. Bonds7

About 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid

2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid (PubChem CID 56690839) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
PubChem CID56690839
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCCCCn1c(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)nc2ccccc21
InChIInChI=1S/C19H18N4O5/c1-2-3-10-22-16-7-5-4-6-15(16)20-19(22)21-17(24)13-9-8-12(23(27)28)11-14(13)18(25)26/h4-9,11H,2-3,10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyWWCYPTBAFGGARH-UHFFFAOYSA-N
XLogP3.70
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
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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Related Compounds

N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1492393
2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 46686317
2,4-difluoro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 40589359
2-chloro-N-(1-methylbenzimidazol-2-yl)-3,5-dinitrobenzamide
CID 4226202
4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
CID 19494936
2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119179376
5-bromo-2-fluoro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 31510194
2-(naphthalen-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 679720
1-cyclopropyl-2,5-dimethyl-N-(1-propylbenzimidazol-2-yl)pyrrole-3-carboxamide
CID 75401929
3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 172789945

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid (CID 56690839) is 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid is CCCCn1c(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)nc2ccccc21.
What is the InChIKey of 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid?
The InChIKey is WWCYPTBAFGGARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-2-3-10-22-16-7-5-4-6-15(16)20-19(22)21-17(24)13-9-8-12(23(27)28)11-14(13)18(25)26/h4-9,11H,2-3,10H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid?
2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid has a molecular weight of 382.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 56690839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).