4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride

C12H13ClN2O2 — CID 162516178

IUPAC4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
SMILESC[n+]1ccn(Cc2ccc(C(=O)O)cc2)c1.[Cl-]
InChIInChI=1S/C12H12N2O2.ClH/c1-13-6-7-14(9-13)8-10-2-4-11(5-3-10)12(15)16;/h2-7,9H,8H2,1H3;1H
InChIKeyDCLQPXZJPAOMOL-UHFFFAOYSA-N
MW252.70 g/mol
LogP-1.94
Rot. Bonds3

About 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride

4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride (PubChem CID 162516178) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride.

Molecular Properties

Compound Name4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
PubChem CID162516178
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
SMILESC[n+]1ccn(Cc2ccc(C(=O)O)cc2)c1.[Cl-]
InChIInChI=1S/C12H12N2O2.ClH/c1-13-6-7-14(9-13)8-10-2-4-11(5-3-10)12(15)16;/h2-7,9H,8H2,1H3;1H
InChIKeyDCLQPXZJPAOMOL-UHFFFAOYSA-N
XLogP-1.94
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride?
The IUPAC name of 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride (CID 162516178) is 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride.
What is the SMILES notation for 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride?
The canonical SMILES for 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride is C[n+]1ccn(Cc2ccc(C(=O)O)cc2)c1.[Cl-].
What is the InChIKey of 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride?
The InChIKey is DCLQPXZJPAOMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/c1-13-6-7-14(9-13)8-10-2-4-11(5-3-10)12(15)16;/h2-7,9H,8H2,1H3;1H.
What are the key properties of 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride?
4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride has a molecular weight of 252.70 g/mol, XLogP of -1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride is sourced from PubChem (CID 162516178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).