2,4-dimethylimidazole-1-carbonyl chloride

C6H7ClN2O — CID 87805057

IUPAC2,4-dimethylimidazole-1-carbonyl chloride
SMILESCc1cn(C(=O)Cl)c(C)n1
InChIInChI=1S/C6H7ClN2O/c1-4-3-9(6(7)10)5(2)8-4/h3H,1-2H3
InChIKeyPCYRRPMGYFRBRX-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.71
Rot. Bonds

About 2,4-dimethylimidazole-1-carbonyl chloride

2,4-dimethylimidazole-1-carbonyl chloride (PubChem CID 87805057) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 2,4-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name2,4-dimethylimidazole-1-carbonyl chloride
PubChem CID87805057
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name2,4-dimethylimidazole-1-carbonyl chloride
SMILESCc1cn(C(=O)Cl)c(C)n1
InChIInChI=1S/C6H7ClN2O/c1-4-3-9(6(7)10)5(2)8-4/h3H,1-2H3
InChIKeyPCYRRPMGYFRBRX-UHFFFAOYSA-N
XLogP1.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylimidazole-1-carbonyl chloride?
The IUPAC name of 2,4-dimethylimidazole-1-carbonyl chloride (CID 87805057) is 2,4-dimethylimidazole-1-carbonyl chloride.
What is the SMILES notation for 2,4-dimethylimidazole-1-carbonyl chloride?
The canonical SMILES for 2,4-dimethylimidazole-1-carbonyl chloride is Cc1cn(C(=O)Cl)c(C)n1.
What is the InChIKey of 2,4-dimethylimidazole-1-carbonyl chloride?
The InChIKey is PCYRRPMGYFRBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-4-3-9(6(7)10)5(2)8-4/h3H,1-2H3.
What are the key properties of 2,4-dimethylimidazole-1-carbonyl chloride?
2,4-dimethylimidazole-1-carbonyl chloride has a molecular weight of 158.59 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 87805057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).