1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide

C9H11NO2 — CID 58388165

IUPAC1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide
SMILESCC1=CC(C)(C(N)=O)C=CC1=O
InChIInChI=1S/C9H11NO2/c1-6-5-9(2,8(10)12)4-3-7(6)11/h3-5H,1-2H3,(H2,10,12)
InChIKeyODPSBTYDNQUYEU-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.56
Rot. Bonds1

About 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide

1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide (PubChem CID 58388165) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide
PubChem CID58388165
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide
SMILESCC1=CC(C)(C(N)=O)C=CC1=O
InChIInChI=1S/C9H11NO2/c1-6-5-9(2,8(10)12)4-3-7(6)11/h3-5H,1-2H3,(H2,10,12)
InChIKeyODPSBTYDNQUYEU-UHFFFAOYSA-N
XLogP0.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide 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 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide?
The IUPAC name of 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide (CID 58388165) is 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide is CC1=CC(C)(C(N)=O)C=CC1=O.
What is the InChIKey of 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide?
The InChIKey is ODPSBTYDNQUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-5-9(2,8(10)12)4-3-7(6)11/h3-5H,1-2H3,(H2,10,12).
What are the key properties of 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide?
1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide has a molecular weight of 165.19 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide is sourced from PubChem (CID 58388165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).