2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride

C14H12ClN3O2 — CID 50907898

IUPAC2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride
SMILESO=C(O)c1ccc2nc(C[n+]3ccccc3)[nH]c2c1.[Cl-]
InChIInChI=1S/C14H11N3O2.ClH/c18-14(19)10-4-5-11-12(8-10)16-13(15-11)9-17-6-2-1-3-7-17;/h1-8H,9H2,(H-,15,16,18,19);1H
InChIKeyQKIXFJHBTRAWQR-UHFFFAOYSA-N
MW289.72 g/mol
LogP-1.40
Rot. Bonds3

About 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride

2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride (PubChem CID 50907898) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride.

Molecular Properties

Compound Name2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride
PubChem CID50907898
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride
SMILESO=C(O)c1ccc2nc(C[n+]3ccccc3)[nH]c2c1.[Cl-]
InChIInChI=1S/C14H11N3O2.ClH/c18-14(19)10-4-5-11-12(8-10)16-13(15-11)9-17-6-2-1-3-7-17;/h1-8H,9H2,(H-,15,16,18,19);1H
InChIKeyQKIXFJHBTRAWQR-UHFFFAOYSA-N
XLogP-1.40
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 ≤ 5-1.40
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

1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
5-Benzimidazolecarboxylic acid
CID 459456
2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
benzotriazol-1-yl 1H-benzimidazole-5-carboxylate
CID 15959239
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride?
The IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride (CID 50907898) is 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride.
What is the SMILES notation for 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride?
The canonical SMILES for 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride is O=C(O)c1ccc2nc(C[n+]3ccccc3)[nH]c2c1.[Cl-].
What is the InChIKey of 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride?
The InChIKey is QKIXFJHBTRAWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.ClH/c18-14(19)10-4-5-11-12(8-10)16-13(15-11)9-17-6-2-1-3-7-17;/h1-8H,9H2,(H-,15,16,18,19);1H.
What are the key properties of 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride?
2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride has a molecular weight of 289.72 g/mol, XLogP of -1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-1-ylmethyl)-3H-benzimidazole-5-carboxylic acid chloride is sourced from PubChem (CID 50907898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).