2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride

C14H12ClN3O2 — CID 18529296

IUPAC2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride
SMILESO=C(O)C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1.[Cl-]
InChIInChI=1S/C14H11N3O2.ClH/c18-13(19)9-17-7-5-10(6-8-17)14-15-11-3-1-2-4-12(11)16-14;/h1-8H,9H2,(H,18,19);1H
InChIKeyGCUVFRXHIXETMG-UHFFFAOYSA-N
MW289.72 g/mol
LogP-1.39
Rot. Bonds3

About 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride

2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride (PubChem CID 18529296) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride
PubChem CID18529296
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride
SMILESO=C(O)C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1.[Cl-]
InChIInChI=1S/C14H11N3O2.ClH/c18-13(19)9-17-7-5-10(6-8-17)14-15-11-3-1-2-4-12(11)16-14;/h1-8H,9H2,(H,18,19);1H
InChIKeyGCUVFRXHIXETMG-UHFFFAOYSA-N
XLogP-1.39
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
CID 122561896
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
1-[4-(1H-benzimidazol-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 167313683
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 6032890

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride (CID 18529296) is 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride is O=C(O)C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1.[Cl-].
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride?
The InChIKey is GCUVFRXHIXETMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.ClH/c18-13(19)9-17-7-5-10(6-8-17)14-15-11-3-1-2-4-12(11)16-14;/h1-8H,9H2,(H,18,19);1H.
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride?
2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride has a molecular weight of 289.72 g/mol, XLogP of -1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride is sourced from PubChem (CID 18529296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).