3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide

C11H17NO — CID 155934189

IUPAC3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCC1=CCC=CC1
InChIInChI=1S/C11H17NO/c1-12(2)11(13)9-8-10-6-4-3-5-7-10/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyHEJUYMACSVQTCA-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.13
Rot. Bonds3

About 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide

3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide (PubChem CID 155934189) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide
PubChem CID155934189
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCC1=CCC=CC1
InChIInChI=1S/C11H17NO/c1-12(2)11(13)9-8-10-6-4-3-5-7-10/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyHEJUYMACSVQTCA-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide?
The IUPAC name of 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide (CID 155934189) is 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide.
What is the SMILES notation for 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide?
The canonical SMILES for 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide is CN(C)C(=O)CCC1=CCC=CC1.
What is the InChIKey of 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide?
The InChIKey is HEJUYMACSVQTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-12(2)11(13)9-8-10-6-4-3-5-7-10/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide?
3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide has a molecular weight of 179.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,4-dien-1-yl-N,N-dimethylpropanamide is sourced from PubChem (CID 155934189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).