2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid

C9H7N3O4 — CID 46707912

IUPAC2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C9H7N3O4/c1-4-10-7-3-5(12(15)16)2-6(9(13)14)8(7)11-4/h2-3H,1H3,(H,10,11)(H,13,14)
InChIKeySUDKCRMGBGTASQ-UHFFFAOYSA-N
MW221.17 g/mol
LogP1.48
Rot. Bonds2

About 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid

2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid (PubChem CID 46707912) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid
PubChem CID46707912
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C9H7N3O4/c1-4-10-7-3-5(12(15)16)2-6(9(13)14)8(7)11-4/h2-3H,1H3,(H,10,11)(H,13,14)
InChIKeySUDKCRMGBGTASQ-UHFFFAOYSA-N
XLogP1.48
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid (CID 46707912) is 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid?
The InChIKey is SUDKCRMGBGTASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-4-10-7-3-5(12(15)16)2-6(9(13)14)8(7)11-4/h2-3H,1H3,(H,10,11)(H,13,14).
What are the key properties of 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid?
2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid has a molecular weight of 221.17 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 46707912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).