4-methyl-6-oxopyran-2-carbonyl chloride

C7H5ClO3 — CID 45081461

IUPAC4-methyl-6-oxopyran-2-carbonyl chloride
SMILESCc1cc(C(=O)Cl)oc(=O)c1
InChIInChI=1S/C7H5ClO3/c1-4-2-5(7(8)10)11-6(9)3-4/h2-3H,1H3
InChIKeyNDDZBJFVDDDIQV-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.33
Rot. Bonds1

About 4-methyl-6-oxopyran-2-carbonyl chloride

4-methyl-6-oxopyran-2-carbonyl chloride (PubChem CID 45081461) has the molecular formula C7H5ClO3 and a molecular weight of 172.57 g/mol. Its IUPAC name is 4-methyl-6-oxopyran-2-carbonyl chloride.

Molecular Properties

Compound Name4-methyl-6-oxopyran-2-carbonyl chloride
PubChem CID45081461
Molecular FormulaC7H5ClO3
Molecular Weight172.57 g/mol
Exact Mass171.99
IUPAC Name4-methyl-6-oxopyran-2-carbonyl chloride
SMILESCc1cc(C(=O)Cl)oc(=O)c1
InChIInChI=1S/C7H5ClO3/c1-4-2-5(7(8)10)11-6(9)3-4/h2-3H,1H3
InChIKeyNDDZBJFVDDDIQV-UHFFFAOYSA-N
XLogP1.33
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.33
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 4-methyl-6-oxopyran-2-carbonyl chloride?
The IUPAC name of 4-methyl-6-oxopyran-2-carbonyl chloride (CID 45081461) is 4-methyl-6-oxopyran-2-carbonyl chloride.
What is the SMILES notation for 4-methyl-6-oxopyran-2-carbonyl chloride?
The canonical SMILES for 4-methyl-6-oxopyran-2-carbonyl chloride is Cc1cc(C(=O)Cl)oc(=O)c1.
What is the InChIKey of 4-methyl-6-oxopyran-2-carbonyl chloride?
The InChIKey is NDDZBJFVDDDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3/c1-4-2-5(7(8)10)11-6(9)3-4/h2-3H,1H3.
What are the key properties of 4-methyl-6-oxopyran-2-carbonyl chloride?
4-methyl-6-oxopyran-2-carbonyl chloride has a molecular weight of 172.57 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxopyran-2-carbonyl chloride is sourced from PubChem (CID 45081461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).