ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate

C17H14N4O5 — CID 27649380

IUPACethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5/c1-2-26-16(23)11-7-10(8-12(9-11)21(24)25)15(22)20-17-18-13-5-3-4-6-14(13)19-17/h3-9H,2H2,1H3,(H2,18,19,20,22)
InChIKeyRTYRIKBVVUIHPQ-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.90
Rot. Bonds5

About ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate

ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate (PubChem CID 27649380) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
PubChem CID27649380
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Nameethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5/c1-2-26-16(23)11-7-10(8-12(9-11)21(24)25)15(22)20-17-18-13-5-3-4-6-14(13)19-17/h3-9H,2H2,1H3,(H2,18,19,20,22)
InChIKeyRTYRIKBVVUIHPQ-UHFFFAOYSA-N
XLogP2.90
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.90
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

ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60698274
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 16962876
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
CID 43068785
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate (CID 27649380) is ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
The InChIKey is RTYRIKBVVUIHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-2-26-16(23)11-7-10(8-12(9-11)21(24)25)15(22)20-17-18-13-5-3-4-6-14(13)19-17/h3-9H,2H2,1H3,(H2,18,19,20,22).
What are the key properties of ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate has a molecular weight of 354.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 27649380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).