(7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine

C13H21N — CID 143333437

IUPAC(7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine
SMILES[H]/N=C1\CCCC2CCC/C=C\CCC12
InChIInChI=1S/C13H21N/c14-13-10-6-8-11-7-4-2-1-3-5-9-12(11)13/h1,3,11-12,14H,2,4-10H2/b3-1-,14-13+
InChIKeyVSNIWXDAVFSLKT-AOYPJPDUSA-N
MW191.32 g/mol
LogP3.94
Rot. Bonds

About (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine

(7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine (PubChem CID 143333437) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine.

Molecular Properties

Compound Name(7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine
PubChem CID143333437
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine
SMILES[H]/N=C1\CCCC2CCC/C=C\CCC12
InChIInChI=1S/C13H21N/c14-13-10-6-8-11-7-4-2-1-3-5-9-12(11)13/h1,3,11-12,14H,2,4-10H2/b3-1-,14-13+
InChIKeyVSNIWXDAVFSLKT-AOYPJPDUSA-N
XLogP3.94
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine 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 (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine?
The IUPAC name of (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine (CID 143333437) is (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine.
What is the SMILES notation for (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine?
The canonical SMILES for (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine is [H]/N=C1\CCCC2CCC/C=C\CCC12.
What is the InChIKey of (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine?
The InChIKey is VSNIWXDAVFSLKT-AOYPJPDUSA-N. The full InChI is InChI=1S/C13H21N/c14-13-10-6-8-11-7-4-2-1-3-5-9-12(11)13/h1,3,11-12,14H,2,4-10H2/b3-1-,14-13+.
What are the key properties of (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine?
(7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine has a molecular weight of 191.32 g/mol, XLogP of 3.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1,2,3,4a,5,6,9,10,11,11a-decahydrobenzo[9]annulen-4-imine is sourced from PubChem (CID 143333437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).