6aH-pentalen-1-imine

C8H7N — CID 90694057

IUPAC6aH-pentalen-1-imine
SMILES[H]/N=C1\C=CC2=CC=CC21
InChIInChI=1S/C8H7N/c9-8-5-4-6-2-1-3-7(6)8/h1-5,7,9H/b9-8+
InChIKeyFSONBACJSHGECP-CMDGGOBGSA-N
MW117.15 g/mol
LogP1.69
Rot. Bonds

About 6aH-pentalen-1-imine

6aH-pentalen-1-imine (PubChem CID 90694057) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 6aH-pentalen-1-imine.

Molecular Properties

Compound Name6aH-pentalen-1-imine
PubChem CID90694057
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name6aH-pentalen-1-imine
SMILES[H]/N=C1\C=CC2=CC=CC21
InChIInChI=1S/C8H7N/c9-8-5-4-6-2-1-3-7(6)8/h1-5,7,9H/b9-8+
InChIKeyFSONBACJSHGECP-CMDGGOBGSA-N
XLogP1.69
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6aH-pentalen-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6a-Dihydropentalene-1,5-diimine
CID 57218159
10aH-heptalen-1-imine
CID 90890085
(5Z,7E)-3,8-dimethyldeca-5,7-dien-4-imine
CID 123335649
4,7-Diethylcyclohepta-2,4-dien-1-imine
CID 123881746
2H-pentalen-1-imine
CID 139948148
5,6-Dimethylcyclohexa-2,4-dien-1-imine
CID 141054141
6-Ethyl-5-methylcyclohexa-2,4-dien-1-imine
CID 141171183
4,6-Diethylcyclohexa-2,4-dien-1-imine
CID 141273874
(6Z)-3a,6a-dimethyl-6-prop-2-enylidenepentalen-1-imine
CID 143373669
(5Z,7Z)-6-ethyl-3-methylnona-5,7-dien-4-imine
CID 166703409
(5Z,7Z)-3,7-dimethylnona-5,7-dien-4-imine
CID 167149937
6-Prop-2-enylcyclohexa-2,4-dien-1-imine
CID 101999918

Frequently Asked Questions

What is the IUPAC name of 6aH-pentalen-1-imine?
The IUPAC name of 6aH-pentalen-1-imine (CID 90694057) is 6aH-pentalen-1-imine.
What is the SMILES notation for 6aH-pentalen-1-imine?
The canonical SMILES for 6aH-pentalen-1-imine is [H]/N=C1\C=CC2=CC=CC21.
What is the InChIKey of 6aH-pentalen-1-imine?
The InChIKey is FSONBACJSHGECP-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H7N/c9-8-5-4-6-2-1-3-7(6)8/h1-5,7,9H/b9-8+.
What are the key properties of 6aH-pentalen-1-imine?
6aH-pentalen-1-imine has a molecular weight of 117.15 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6aH-pentalen-1-imine is sourced from PubChem (CID 90694057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).