4-(2-methylpyrimidin-4-yl)benzoyl chloride

C12H9ClN2O — CID 22329712

IUPAC4-(2-methylpyrimidin-4-yl)benzoyl chloride
SMILESCc1nccc(-c2ccc(C(=O)Cl)cc2)n1
InChIInChI=1S/C12H9ClN2O/c1-8-14-7-6-11(15-8)9-2-4-10(5-3-9)12(13)16/h2-7H,1H3
InChIKeyJWPMNFMQSXSQTB-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.83
Rot. Bonds2

About 4-(2-methylpyrimidin-4-yl)benzoyl chloride

4-(2-methylpyrimidin-4-yl)benzoyl chloride (PubChem CID 22329712) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 4-(2-methylpyrimidin-4-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(2-methylpyrimidin-4-yl)benzoyl chloride
PubChem CID22329712
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name4-(2-methylpyrimidin-4-yl)benzoyl chloride
SMILESCc1nccc(-c2ccc(C(=O)Cl)cc2)n1
InChIInChI=1S/C12H9ClN2O/c1-8-14-7-6-11(15-8)9-2-4-10(5-3-9)12(13)16/h2-7H,1H3
InChIKeyJWPMNFMQSXSQTB-UHFFFAOYSA-N
XLogP2.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzoyl chloride
CID 13405
ethyl 4-(2-chloropyrimidin-4-yl)benzoate
CID 11065261
4,6-dimethyl-2-(2-methylpyrimidin-4-yl)pyrimidine-5-carboxylic acid
CID 113329643
2-methyl-4-(2-methyl-4-pyridinyl)pyrimidine
CID 71302575
[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone
CID 22329726
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
4-(3,5-diphenylphenyl)-2-methylpyrimidine
CID 129265272
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
1,2-dimethyl-5-(2-methylpyrimidin-4-yl)benzimidazole
CID 116903947
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid
CID 82391246
2-phenylpyridine-4-carbonyl chloride
CID 139270869
1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone
CID 172639870

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrimidin-4-yl)benzoyl chloride?
The IUPAC name of 4-(2-methylpyrimidin-4-yl)benzoyl chloride (CID 22329712) is 4-(2-methylpyrimidin-4-yl)benzoyl chloride.
What is the SMILES notation for 4-(2-methylpyrimidin-4-yl)benzoyl chloride?
The canonical SMILES for 4-(2-methylpyrimidin-4-yl)benzoyl chloride is Cc1nccc(-c2ccc(C(=O)Cl)cc2)n1.
What is the InChIKey of 4-(2-methylpyrimidin-4-yl)benzoyl chloride?
The InChIKey is JWPMNFMQSXSQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c1-8-14-7-6-11(15-8)9-2-4-10(5-3-9)12(13)16/h2-7H,1H3.
What are the key properties of 4-(2-methylpyrimidin-4-yl)benzoyl chloride?
4-(2-methylpyrimidin-4-yl)benzoyl chloride has a molecular weight of 232.67 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrimidin-4-yl)benzoyl chloride is sourced from PubChem (CID 22329712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).