[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate

C16H12N4O5 — CID 4033022

IUPAC[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate
SMILESO=C(COC(=O)n1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O5/c21-15(18-11-4-3-5-12(8-11)20(23)24)9-25-16(22)19-10-17-13-6-1-2-7-14(13)19/h1-8,10H,9H2,(H,18,21)
InChIKeyYHUADKIHBSCQPN-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.57
Rot. Bonds4

About [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate (PubChem CID 4033022) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate
PubChem CID4033022
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate
SMILESO=C(COC(=O)n1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O5/c21-15(18-11-4-3-5-12(8-11)20(23)24)9-25-16(22)19-10-17-13-6-1-2-7-14(13)19/h1-8,10H,9H2,(H,18,21)
InChIKeyYHUADKIHBSCQPN-UHFFFAOYSA-N
XLogP2.57
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
bromomethyl benzimidazole-1-carboxylate
CID 135347541
[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2644053
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate (CID 4033022) is [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate is O=C(COC(=O)n1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate?
The InChIKey is YHUADKIHBSCQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c21-15(18-11-4-3-5-12(8-11)20(23)24)9-25-16(22)19-10-17-13-6-1-2-7-14(13)19/h1-8,10H,9H2,(H,18,21).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate is sourced from PubChem (CID 4033022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).