(4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C11H11NO3 — CID 57494093

IUPAC(4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C(C#N)=CC1=O
InChIInChI=1S/C11H11NO3/c1-7-5-11(3,15-8(2)13)10(14)4-9(7)6-12/h4-5H,1-3H3
InChIKeyGHQWNPIRQDDPCM-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.29
Rot. Bonds1

About (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 57494093) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID57494093
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C(C#N)=CC1=O
InChIInChI=1S/C11H11NO3/c1-7-5-11(3,15-8(2)13)10(14)4-9(7)6-12/h4-5H,1-3H3
InChIKeyGHQWNPIRQDDPCM-UHFFFAOYSA-N
XLogP1.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}

Analyze (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 57494093) is (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(C)C(C#N)=CC1=O.
What is the InChIKey of (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is GHQWNPIRQDDPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-5-11(3,15-8(2)13)10(14)4-9(7)6-12/h4-5H,1-3H3.
What are the key properties of (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 205.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 57494093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).