(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C9H9ClO3 — CID 57494089

IUPAC(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Cl)C=CC1=O
InChIInChI=1S/C9H9ClO3/c1-6(11)13-9(2)5-7(10)3-4-8(9)12/h3-5H,1-2H3
InChIKeyOKBCYCGGNRCKFU-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.57
Rot. Bonds1

About (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 57494089) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID57494089
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Cl)C=CC1=O
InChIInChI=1S/C9H9ClO3/c1-6(11)13-9(2)5-7(10)3-4-8(9)12/h3-5H,1-2H3
InChIKeyOKBCYCGGNRCKFU-UHFFFAOYSA-N
XLogP1.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 57494089) is (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(Cl)C=CC1=O.
What is the InChIKey of (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is OKBCYCGGNRCKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-6(11)13-9(2)5-7(10)3-4-8(9)12/h3-5H,1-2H3.
What are the key properties of (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 200.62 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 57494089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).