4-methylpyridine-3-carbonyl chloride

C7H6ClNO — CID 22386188

IUPAC4-methylpyridine-3-carbonyl chloride
SMILESCc1ccncc1C(=O)Cl
InChIInChI=1S/C7H6ClNO/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3
InChIKeyBLQJZTXYHZLWJC-UHFFFAOYSA-N
MW155.58 g/mol
LogP1.77
Rot. Bonds1

About 4-methylpyridine-3-carbonyl chloride

4-methylpyridine-3-carbonyl chloride (PubChem CID 22386188) has the molecular formula C7H6ClNO and a molecular weight of 155.58 g/mol. Its IUPAC name is 4-methylpyridine-3-carbonyl chloride.

Molecular Properties

Compound Name4-methylpyridine-3-carbonyl chloride
PubChem CID22386188
Molecular FormulaC7H6ClNO
Molecular Weight155.58 g/mol
Exact Mass155.01
IUPAC Name4-methylpyridine-3-carbonyl chloride
SMILESCc1ccncc1C(=O)Cl
InChIInChI=1S/C7H6ClNO/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3
InChIKeyBLQJZTXYHZLWJC-UHFFFAOYSA-N
XLogP1.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.58
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylpyridine-3-carbonyl chloride?
The IUPAC name of 4-methylpyridine-3-carbonyl chloride (CID 22386188) is 4-methylpyridine-3-carbonyl chloride.
What is the SMILES notation for 4-methylpyridine-3-carbonyl chloride?
The canonical SMILES for 4-methylpyridine-3-carbonyl chloride is Cc1ccncc1C(=O)Cl.
What is the InChIKey of 4-methylpyridine-3-carbonyl chloride?
The InChIKey is BLQJZTXYHZLWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3.
What are the key properties of 4-methylpyridine-3-carbonyl chloride?
4-methylpyridine-3-carbonyl chloride has a molecular weight of 155.58 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridine-3-carbonyl chloride is sourced from PubChem (CID 22386188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).