2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid

C10H9ClN2O2 — CID 131449389

IUPAC2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid
SMILESO=C(O)Cc1ccc(CCl)c2[nH]cnc12
InChIInChI=1S/C10H9ClN2O2/c11-4-7-2-1-6(3-8(14)15)9-10(7)13-5-12-9/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
InChIKeyYZZWKAMZSNSHFQ-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.93
Rot. Bonds3

About 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid

2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid (PubChem CID 131449389) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid
PubChem CID131449389
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid
SMILESO=C(O)Cc1ccc(CCl)c2[nH]cnc12
InChIInChI=1S/C10H9ClN2O2/c11-4-7-2-1-6(3-8(14)15)9-10(7)13-5-12-9/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
InChIKeyYZZWKAMZSNSHFQ-UHFFFAOYSA-N
XLogP1.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
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-(7-methoxy-1H-benzimidazol-4-yl)acetic acid
CID 131407690
4-(chloromethyl)-7-iodo-1H-benzimidazole
CID 130934090
7-(hydroxymethyl)-3H-benzimidazole-4-carbonyl chloride
CID 130780335
7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride
CID 130770630
2-(4-bromo-1H-benzimidazol-5-yl)acetic acid
CID 130848920
2-(4-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 130882212
2-[7-(bromomethyl)-3H-benzimidazol-4-yl]-2-hydroxyacetic acid
CID 131355216
5-(chloromethyl)-1H-benzimidazol-4-amine
CID 130970762
(7-methoxy-1H-benzimidazol-4-yl)methanol
CID 130983658
ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
CID 131449398
2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134683944
4-(chloromethyl)-1H-benzimidazol-5-ol
CID 131027126

Frequently Asked Questions

What is the IUPAC name of 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid?
The IUPAC name of 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid (CID 131449389) is 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid is O=C(O)Cc1ccc(CCl)c2[nH]cnc12.
What is the InChIKey of 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid?
The InChIKey is YZZWKAMZSNSHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-4-7-2-1-6(3-8(14)15)9-10(7)13-5-12-9/h1-2,5H,3-4H2,(H,12,13)(H,14,15).
What are the key properties of 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid?
2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid has a molecular weight of 224.65 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid is sourced from PubChem (CID 131449389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).