3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide

C9H12N2O — CID 123319684

IUPAC3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide
SMILES[H]/N=C(\CC(N)=O)C1=CCCC=C1
InChIInChI=1S/C9H12N2O/c10-8(6-9(11)12)7-4-2-1-3-5-7/h2,4-5,10H,1,3,6H2,(H2,11,12)/b10-8+
InChIKeyDAUPQEQHGXTXBR-CSKARUKUSA-N
MW164.21 g/mol
LogP1.16
Rot. Bonds3

About 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide

3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide (PubChem CID 123319684) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide
PubChem CID123319684
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide
SMILES[H]/N=C(\CC(N)=O)C1=CCCC=C1
InChIInChI=1S/C9H12N2O/c10-8(6-9(11)12)7-4-2-1-3-5-7/h2,4-5,10H,1,3,6H2,(H2,11,12)/b10-8+
InChIKeyDAUPQEQHGXTXBR-CSKARUKUSA-N
XLogP1.16
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide 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 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide (CID 123319684) is 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide is [H]/N=C(\CC(N)=O)C1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide?
The InChIKey is DAUPQEQHGXTXBR-CSKARUKUSA-N. The full InChI is InChI=1S/C9H12N2O/c10-8(6-9(11)12)7-4-2-1-3-5-7/h2,4-5,10H,1,3,6H2,(H2,11,12)/b10-8+.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide?
3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide has a molecular weight of 164.21 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-3-iminopropanamide is sourced from PubChem (CID 123319684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).