2,4-dimethyl-6-oxopyran-3-carbonyl chloride

C8H7ClO3 — CID 12837863

IUPAC2,4-dimethyl-6-oxopyran-3-carbonyl chloride
SMILESCc1cc(=O)oc(C)c1C(=O)Cl
InChIInChI=1S/C8H7ClO3/c1-4-3-6(10)12-5(2)7(4)8(9)11/h3H,1-2H3
InChIKeyYRENHTIJJRMPOR-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.64
Rot. Bonds1

About 2,4-dimethyl-6-oxopyran-3-carbonyl chloride

2,4-dimethyl-6-oxopyran-3-carbonyl chloride (PubChem CID 12837863) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 2,4-dimethyl-6-oxopyran-3-carbonyl chloride.

Molecular Properties

Compound Name2,4-dimethyl-6-oxopyran-3-carbonyl chloride
PubChem CID12837863
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name2,4-dimethyl-6-oxopyran-3-carbonyl chloride
SMILESCc1cc(=O)oc(C)c1C(=O)Cl
InChIInChI=1S/C8H7ClO3/c1-4-3-6(10)12-5(2)7(4)8(9)11/h3H,1-2H3
InChIKeyYRENHTIJJRMPOR-UHFFFAOYSA-N
XLogP1.64
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.64
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-dimethyl-6-oxopyran-3-carbonyl chloride?
The IUPAC name of 2,4-dimethyl-6-oxopyran-3-carbonyl chloride (CID 12837863) is 2,4-dimethyl-6-oxopyran-3-carbonyl chloride.
What is the SMILES notation for 2,4-dimethyl-6-oxopyran-3-carbonyl chloride?
The canonical SMILES for 2,4-dimethyl-6-oxopyran-3-carbonyl chloride is Cc1cc(=O)oc(C)c1C(=O)Cl.
What is the InChIKey of 2,4-dimethyl-6-oxopyran-3-carbonyl chloride?
The InChIKey is YRENHTIJJRMPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-4-3-6(10)12-5(2)7(4)8(9)11/h3H,1-2H3.
What are the key properties of 2,4-dimethyl-6-oxopyran-3-carbonyl chloride?
2,4-dimethyl-6-oxopyran-3-carbonyl chloride has a molecular weight of 186.59 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-oxopyran-3-carbonyl chloride is sourced from PubChem (CID 12837863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).