4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride

C15H13ClN2O2 — CID 175487301

IUPAC4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride
SMILESO=C(O)c1ccc(C[n+]2c[nH]c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C15H12N2O2.ClH/c18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17;/h1-8,10H,9H2,(H,18,19);1H
InChIKeyBAFCFBWWNMCSRB-UHFFFAOYSA-N
MW288.73 g/mol
LogP-0.79
Rot. Bonds3

About 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride

4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride (PubChem CID 175487301) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride.

Molecular Properties

Compound Name4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride
PubChem CID175487301
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride
SMILESO=C(O)c1ccc(C[n+]2c[nH]c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C15H12N2O2.ClH/c18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17;/h1-8,10H,9H2,(H,18,19);1H
InChIKeyBAFCFBWWNMCSRB-UHFFFAOYSA-N
XLogP-0.79
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 5-0.79
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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Related Compounds

3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride
CID 44660727
3H-benzimidazol-1-ium-1-ylmethanol
CID 23187969
1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid
CID 123627374
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate
CID 87837638
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
terephthalic acid
CID 160582437
4-ethylbenzoic acid;formaldehyde
CID 155718391
ethane;4-ethylbenzoic acid;pyridine
CID 90933398
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride?
The IUPAC name of 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride (CID 175487301) is 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride.
What is the SMILES notation for 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride?
The canonical SMILES for 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride is O=C(O)c1ccc(C[n+]2c[nH]c3ccccc32)cc1.[Cl-].
What is the InChIKey of 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride?
The InChIKey is BAFCFBWWNMCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.ClH/c18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17;/h1-8,10H,9H2,(H,18,19);1H.
What are the key properties of 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride?
4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride has a molecular weight of 288.73 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride is sourced from PubChem (CID 175487301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).