ethyl 4-nitro-1H-benzimidazole-2-carboxylate

C10H9N3O4 — CID 141488459

IUPACethyl 4-nitro-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C10H9N3O4/c1-2-17-10(14)9-11-6-4-3-5-7(13(15)16)8(6)12-9/h3-5H,2H2,1H3,(H,11,12)
InChIKeyCIJLBWKPTSOPMH-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.65
Rot. Bonds3

About ethyl 4-nitro-1H-benzimidazole-2-carboxylate

ethyl 4-nitro-1H-benzimidazole-2-carboxylate (PubChem CID 141488459) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is ethyl 4-nitro-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-1H-benzimidazole-2-carboxylate
PubChem CID141488459
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Nameethyl 4-nitro-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C10H9N3O4/c1-2-17-10(14)9-11-6-4-3-5-7(13(15)16)8(6)12-9/h3-5H,2H2,1H3,(H,11,12)
InChIKeyCIJLBWKPTSOPMH-UHFFFAOYSA-N
XLogP1.65
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468
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CID 76845867
ethyl 2-chloro-8-nitroquinoline-3-carboxylate
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1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea
CID 102320536
ethyl 4-chloro-1H-imidazo[4,5-c]pyridine-2-carboxylate
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[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone
CID 70848897
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
CID 129046933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-1H-benzimidazole-2-carboxylate?
The IUPAC name of ethyl 4-nitro-1H-benzimidazole-2-carboxylate (CID 141488459) is ethyl 4-nitro-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-nitro-1H-benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-nitro-1H-benzimidazole-2-carboxylate is CCOC(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of ethyl 4-nitro-1H-benzimidazole-2-carboxylate?
The InChIKey is CIJLBWKPTSOPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-2-17-10(14)9-11-6-4-3-5-7(13(15)16)8(6)12-9/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 4-nitro-1H-benzimidazole-2-carboxylate?
ethyl 4-nitro-1H-benzimidazole-2-carboxylate has a molecular weight of 235.20 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 141488459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).