ethyl 6-nitro-1H-benzimidazole-4-carboxylate

C10H9N3O4 — CID 121232287

IUPACethyl 6-nitro-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc2[nH]cnc12
InChIInChI=1S/C10H9N3O4/c1-2-17-10(14)7-3-6(13(15)16)4-8-9(7)12-5-11-8/h3-5H,2H2,1H3,(H,11,12)
InChIKeyGDRGHUGVXGPOFG-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.65
Rot. Bonds3

About ethyl 6-nitro-1H-benzimidazole-4-carboxylate

ethyl 6-nitro-1H-benzimidazole-4-carboxylate (PubChem CID 121232287) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is ethyl 6-nitro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-1H-benzimidazole-4-carboxylate
PubChem CID121232287
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Nameethyl 6-nitro-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc2[nH]cnc12
InChIInChI=1S/C10H9N3O4/c1-2-17-10(14)7-3-6(13(15)16)4-8-9(7)12-5-11-8/h3-5H,2H2,1H3,(H,11,12)
InChIKeyGDRGHUGVXGPOFG-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 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
CID 131449396
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate
CID 10733417
ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
CID 131449398
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate
CID 160743309
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
CID 122048218
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 6-nitro-1H-benzimidazole-4-carboxylate (CID 121232287) is ethyl 6-nitro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 6-nitro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 6-nitro-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cc2[nH]cnc12.
What is the InChIKey of ethyl 6-nitro-1H-benzimidazole-4-carboxylate?
The InChIKey is GDRGHUGVXGPOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-2-17-10(14)7-3-6(13(15)16)4-8-9(7)12-5-11-8/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 6-nitro-1H-benzimidazole-4-carboxylate?
ethyl 6-nitro-1H-benzimidazole-4-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 6-nitro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 121232287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).