(4-nitrophenyl) benzimidazole-1-carboxylate

C14H9N3O4 — CID 139898863

IUPAC(4-nitrophenyl) benzimidazole-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc2ccccc21
InChIInChI=1S/C14H9N3O4/c18-14(16-9-15-12-3-1-2-4-13(12)16)21-11-7-5-10(6-8-11)17(19)20/h1-9H
InChIKeyCCJFQHONJVXARS-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.99
Rot. Bonds2

About (4-nitrophenyl) benzimidazole-1-carboxylate

(4-nitrophenyl) benzimidazole-1-carboxylate (PubChem CID 139898863) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is (4-nitrophenyl) benzimidazole-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) benzimidazole-1-carboxylate
PubChem CID139898863
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name(4-nitrophenyl) benzimidazole-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc2ccccc21
InChIInChI=1S/C14H9N3O4/c18-14(16-9-15-12-3-1-2-4-13(12)16)21-11-7-5-10(6-8-11)17(19)20/h1-9H
InChIKeyCCJFQHONJVXARS-UHFFFAOYSA-N
XLogP2.99
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate
CID 143009137
[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate
CID 4033022
methyl 5,6-bis(4-nitrophenyl)benzimidazole-1-carboxylate
CID 170699025
bromomethyl benzimidazole-1-carboxylate
CID 135347541
(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
CID 139898833
(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
CID 102018475
N-(benzimidazol-1-ylmethyl)-4-nitrobenzamide
CID 71353265
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
N-[3-(benzimidazol-1-ylamino)-3-oxopropyl]-4-nitrobenzamide
CID 25405015
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
[methoxy(methyl)carbamoyl] benzimidazole-1-carboxylate
CID 154321828
sodium (4-nitrophenyl) carbonate
CID 172808838

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) benzimidazole-1-carboxylate?
The IUPAC name of (4-nitrophenyl) benzimidazole-1-carboxylate (CID 139898863) is (4-nitrophenyl) benzimidazole-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) benzimidazole-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) benzimidazole-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc2ccccc21.
What is the InChIKey of (4-nitrophenyl) benzimidazole-1-carboxylate?
The InChIKey is CCJFQHONJVXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-14(16-9-15-12-3-1-2-4-13(12)16)21-11-7-5-10(6-8-11)17(19)20/h1-9H.
What are the key properties of (4-nitrophenyl) benzimidazole-1-carboxylate?
(4-nitrophenyl) benzimidazole-1-carboxylate has a molecular weight of 283.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) benzimidazole-1-carboxylate is sourced from PubChem (CID 139898863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).