2-(3H-benzimidazol-5-yl)-2-chloroacetic acid

C9H7ClN2O2 — CID 83533661

IUPAC2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
SMILESO=C(O)C(Cl)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H7ClN2O2/c10-8(9(13)14)5-1-2-6-7(3-5)12-4-11-6/h1-4,8H,(H,11,12)(H,13,14)
InChIKeyHFVJCXZVEOULTA-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.93
Rot. Bonds2

About 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid

2-(3H-benzimidazol-5-yl)-2-chloroacetic acid (PubChem CID 83533661) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
PubChem CID83533661
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
SMILESO=C(O)C(Cl)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H7ClN2O2/c10-8(9(13)14)5-1-2-6-7(3-5)12-4-11-6/h1-4,8H,(H,11,12)(H,13,14)
InChIKeyHFVJCXZVEOULTA-UHFFFAOYSA-N
XLogP1.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
CID 174481598
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
CID 22163885
2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
CID 116945219
2-(3H-benzimidazol-5-yl)-2-cyclohexylacetic acid
CID 82500032
3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
CID 116834074
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid
CID 116834105
2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 70374087
N-[amino(3H-benzimidazol-5-yl)methyl]hydroxylamine
CID 163537798
(2S)-2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 96741805
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
6-(dimethoxymethyl)-1H-benzimidazole
CID 141171021

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid (CID 83533661) is 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid is O=C(O)C(Cl)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid?
The InChIKey is HFVJCXZVEOULTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-8(9(13)14)5-1-2-6-7(3-5)12-4-11-6/h1-4,8H,(H,11,12)(H,13,14).
What are the key properties of 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid?
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid has a molecular weight of 210.62 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-2-chloroacetic acid is sourced from PubChem (CID 83533661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).