3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride

C10H11ClN2O2 — CID 44660727

IUPAC3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride
SMILESO=C(O)CC[n+]1c[nH]c2ccccc21.[Cl-]
InChIInChI=1S/C10H10N2O2.ClH/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6H2,(H,13,14);1H
InChIKeyDAVWSJSWUOVUFG-UHFFFAOYSA-N
MW226.66 g/mol
LogP-2.07
Rot. Bonds3

About 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride

3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride (PubChem CID 44660727) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride.

Molecular Properties

Compound Name3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride
PubChem CID44660727
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride
SMILESO=C(O)CC[n+]1c[nH]c2ccccc21.[Cl-]
InChIInChI=1S/C10H10N2O2.ClH/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6H2,(H,13,14);1H
InChIKeyDAVWSJSWUOVUFG-UHFFFAOYSA-N
XLogP-2.07
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride?
The IUPAC name of 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride (CID 44660727) is 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride.
What is the SMILES notation for 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride?
The canonical SMILES for 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride is O=C(O)CC[n+]1c[nH]c2ccccc21.[Cl-].
What is the InChIKey of 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride?
The InChIKey is DAVWSJSWUOVUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2.ClH/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6H2,(H,13,14);1H.
What are the key properties of 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride?
3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride has a molecular weight of 226.66 g/mol, XLogP of -2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride is sourced from PubChem (CID 44660727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).