3-imino-3a,4,7,7a-tetrahydroinden-1-one

C9H11NO — CID 134287895

IUPAC3-imino-3a,4,7,7a-tetrahydroinden-1-one
SMILES[H]/N=C1\CC(=O)C2CC=CCC12
InChIInChI=1S/C9H11NO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-2,6-7,10H,3-5H2/b10-8+
InChIKeyKCPRIOYCVWAUQC-CSKARUKUSA-N
MW149.19 g/mol
LogP1.56
Rot. Bonds

About 3-imino-3a,4,7,7a-tetrahydroinden-1-one

3-imino-3a,4,7,7a-tetrahydroinden-1-one (PubChem CID 134287895) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-imino-3a,4,7,7a-tetrahydroinden-1-one.

Molecular Properties

Compound Name3-imino-3a,4,7,7a-tetrahydroinden-1-one
PubChem CID134287895
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-imino-3a,4,7,7a-tetrahydroinden-1-one
SMILES[H]/N=C1\CC(=O)C2CC=CCC12
InChIInChI=1S/C9H11NO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-2,6-7,10H,3-5H2/b10-8+
InChIKeyKCPRIOYCVWAUQC-CSKARUKUSA-N
XLogP1.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-imino-3a,4,7,7a-tetrahydroinden-1-one 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-imino-3a,4,7,7a-tetrahydroinden-1-one?
The IUPAC name of 3-imino-3a,4,7,7a-tetrahydroinden-1-one (CID 134287895) is 3-imino-3a,4,7,7a-tetrahydroinden-1-one.
What is the SMILES notation for 3-imino-3a,4,7,7a-tetrahydroinden-1-one?
The canonical SMILES for 3-imino-3a,4,7,7a-tetrahydroinden-1-one is [H]/N=C1\CC(=O)C2CC=CCC12.
What is the InChIKey of 3-imino-3a,4,7,7a-tetrahydroinden-1-one?
The InChIKey is KCPRIOYCVWAUQC-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-2,6-7,10H,3-5H2/b10-8+.
What are the key properties of 3-imino-3a,4,7,7a-tetrahydroinden-1-one?
3-imino-3a,4,7,7a-tetrahydroinden-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3a,4,7,7a-tetrahydroinden-1-one is sourced from PubChem (CID 134287895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).