2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid

C14H15ClN2O3 — CID 174208014

IUPAC2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(CCl)n(CC3CCO3)c2c1
InChIInChI=1S/C14H15ClN2O3/c15-7-13-16-11-2-1-9(6-14(18)19)5-12(11)17(13)8-10-3-4-20-10/h1-2,5,10H,3-4,6-8H2,(H,18,19)
InChIKeyHKTAKPQNWMVYTN-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.19
Rot. Bonds5

About 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid

2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid (PubChem CID 174208014) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
PubChem CID174208014
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(CCl)n(CC3CCO3)c2c1
InChIInChI=1S/C14H15ClN2O3/c15-7-13-16-11-2-1-9(6-14(18)19)5-12(11)17(13)8-10-3-4-20-10/h1-2,5,10H,3-4,6-8H2,(H,18,19)
InChIKeyHKTAKPQNWMVYTN-UHFFFAOYSA-N
XLogP2.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 170938368
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-[2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 171743304
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 175517332
2-ethyl-6-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 166715649
3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal
CID 174380915

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid (CID 174208014) is 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid is O=C(O)Cc1ccc2nc(CCl)n(CC3CCO3)c2c1.
What is the InChIKey of 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid?
The InChIKey is HKTAKPQNWMVYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c15-7-13-16-11-2-1-9(6-14(18)19)5-12(11)17(13)8-10-3-4-20-10/h1-2,5,10H,3-4,6-8H2,(H,18,19).
What are the key properties of 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid?
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid has a molecular weight of 294.74 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 174208014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).