2-(6-nitro-1H-benzimidazol-5-yl)acetic acid

C9H7N3O4 — CID 137219844

IUPAC2-(6-nitro-1H-benzimidazol-5-yl)acetic acid
SMILESO=C(O)Cc1cc2nc[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c13-9(14)2-5-1-6-7(11-4-10-6)3-8(5)12(15)16/h1,3-4H,2H2,(H,10,11)(H,13,14)
InChIKeyYHRYXXNENWJOBY-UHFFFAOYSA-N
MW221.17 g/mol
LogP1.10
Rot. Bonds3

About 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid

2-(6-nitro-1H-benzimidazol-5-yl)acetic acid (PubChem CID 137219844) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-nitro-1H-benzimidazol-5-yl)acetic acid
PubChem CID137219844
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name2-(6-nitro-1H-benzimidazol-5-yl)acetic acid
SMILESO=C(O)Cc1cc2nc[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c13-9(14)2-5-1-6-7(11-4-10-6)3-8(5)12(15)16/h1,3-4H,2H2,(H,10,11)(H,13,14)
InChIKeyYHRYXXNENWJOBY-UHFFFAOYSA-N
XLogP1.10
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 51.10
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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Related Compounds

6-nitro-1H-benzimidazole-5-sulfonyl chloride
CID 137214254
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
silver 6-nitro-1H-benzimidazole
CID 19981768
6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914
potassium;6-nitro-1H-benzimidazole;bromide
CID 159548284
6-nitro-1H-benzimidazole;sulfuric acid
CID 44725885
1H-benzimidazole;2,4,6-trinitrophenol
CID 71363503
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 18847586
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid?
The IUPAC name of 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid (CID 137219844) is 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid.
What is the SMILES notation for 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid?
The canonical SMILES for 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid is O=C(O)Cc1cc2nc[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid?
The InChIKey is YHRYXXNENWJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c13-9(14)2-5-1-6-7(11-4-10-6)3-8(5)12(15)16/h1,3-4H,2H2,(H,10,11)(H,13,14).
What are the key properties of 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid?
2-(6-nitro-1H-benzimidazol-5-yl)acetic acid has a molecular weight of 221.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-1H-benzimidazol-5-yl)acetic acid is sourced from PubChem (CID 137219844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).