methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate

C15H11N3O4 — CID 4915276

IUPACmethyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc1
InChIInChI=1S/C15H11N3O4/c1-22-15(19)10-7-5-9(6-8-10)14-16-11-3-2-4-12(18(20)21)13(11)17-14/h2-8H,1H3,(H,16,17)
InChIKeyHIWQANJKYPRPCM-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.92
Rot. Bonds3

About methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate

methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate (PubChem CID 4915276) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
PubChem CID4915276
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Namemethyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc1
InChIInChI=1S/C15H11N3O4/c1-22-15(19)10-7-5-9(6-8-10)14-16-11-3-2-4-12(18(20)21)13(11)17-14/h2-8H,1H3,(H,16,17)
InChIKeyHIWQANJKYPRPCM-UHFFFAOYSA-N
XLogP2.92
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.92
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

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ethyl 4-nitro-1H-benzimidazole-2-carboxylate
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methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
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4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
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methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
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methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
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methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate?
The IUPAC name of methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate (CID 4915276) is methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc1.
What is the InChIKey of methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate?
The InChIKey is HIWQANJKYPRPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-22-15(19)10-7-5-9(6-8-10)14-16-11-3-2-4-12(18(20)21)13(11)17-14/h2-8H,1H3,(H,16,17).
What are the key properties of methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate?
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate has a molecular weight of 297.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 4915276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).