3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one

C9H7ClO3 — CID 91473482

IUPAC3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one
SMILESC=C(C)C(=O)C=C1C=C(Cl)C(=O)O1
InChIInChI=1S/C9H7ClO3/c1-5(2)8(11)4-6-3-7(10)9(12)13-6/h3-4H,1H2,2H3
InChIKeyPKCBYJBLNLWSMY-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.70
Rot. Bonds2

About 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one

3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one (PubChem CID 91473482) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one.

Molecular Properties

Compound Name3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one
PubChem CID91473482
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one
SMILESC=C(C)C(=O)C=C1C=C(Cl)C(=O)O1
InChIInChI=1S/C9H7ClO3/c1-5(2)8(11)4-6-3-7(10)9(12)13-6/h3-4H,1H2,2H3
InChIKeyPKCBYJBLNLWSMY-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Acetyl-3-chloro-6-methyl-2H-pyran-2-one
CID 5129304
2-Chloro-3-methyl-dienelactone
CID 44123420
5-Chloro-2-methyl-dienelactone
CID 44123494
(5Z)-3-methyl-5-(2-oxopropylidene)furan-2-one
CID 12251920
4-Ethyl-6-(trichloromethyl)pyran-2-one
CID 14516693
3-chloro-4-methyl-8H-chromene-2,7-dione
CID 20295130
(3E)-3-butylidene-5-methylfuran-2-one
CID 21977471
6-(1-Chloroethenyl)-4-methylpyran-2-one
CID 53906617
3-Butylidene-5-methylfuran-2-one
CID 66762739
3,4-Dichloro-5-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)furan-2-one
CID 164104658
5-(5,5-Dichloropenta-2,4-dienoyl)-6-methylpyran-2-one
CID 716916
5-((2E)-5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one
CID 716919

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one?
The IUPAC name of 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one (CID 91473482) is 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one.
What is the SMILES notation for 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one?
The canonical SMILES for 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one is C=C(C)C(=O)C=C1C=C(Cl)C(=O)O1.
What is the InChIKey of 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one?
The InChIKey is PKCBYJBLNLWSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-5(2)8(11)4-6-3-7(10)9(12)13-6/h3-4H,1H2,2H3.
What are the key properties of 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one?
3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one has a molecular weight of 198.60 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one is sourced from PubChem (CID 91473482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).