4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one

C8H6Cl2O2 — CID 792375

IUPAC4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one
SMILESC=C(Cl)c1c(Cl)cc(C)oc1=O
InChIInChI=1S/C8H6Cl2O2/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3H,2H2,1H3
InChIKeyLSGIBMQRILGOKO-UHFFFAOYSA-N
MW205.04 g/mol
LogP2.81
Rot. Bonds1

About 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one

4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one (PubChem CID 792375) has the molecular formula C8H6Cl2O2 and a molecular weight of 205.04 g/mol. Its IUPAC name is 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one
PubChem CID792375
Molecular FormulaC8H6Cl2O2
Molecular Weight205.04 g/mol
Exact Mass203.97
IUPAC Name4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one
SMILESC=C(Cl)c1c(Cl)cc(C)oc1=O
InChIInChI=1S/C8H6Cl2O2/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3H,2H2,1H3
InChIKeyLSGIBMQRILGOKO-UHFFFAOYSA-N
XLogP2.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one?
The IUPAC name of 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one (CID 792375) is 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one?
The canonical SMILES for 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one is C=C(Cl)c1c(Cl)cc(C)oc1=O.
What is the InChIKey of 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one?
The InChIKey is LSGIBMQRILGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3H,2H2,1H3.
What are the key properties of 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one?
4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one has a molecular weight of 205.04 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-chloroethenyl)-6-methylpyran-2-one is sourced from PubChem (CID 792375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).