3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine

C10H14N2 — CID 90935757

IUPAC3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine
SMILES[H]/N=C1\CC=CCC2CCC=NC12
InChIInChI=1S/C10H14N2/c11-9-6-2-1-4-8-5-3-7-12-10(8)9/h1-2,7-8,10-11H,3-6H2/b11-9+
InChIKeyUMQYXVKMKMZLPP-PKNBQFBNSA-N
MW162.24 g/mol
LogP2.21
Rot. Bonds

About 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine

3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine (PubChem CID 90935757) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine.

Molecular Properties

Compound Name3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine
PubChem CID90935757
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine
SMILES[H]/N=C1\CC=CCC2CCC=NC12
InChIInChI=1S/C10H14N2/c11-9-6-2-1-4-8-5-3-7-12-10(8)9/h1-2,7-8,10-11H,3-6H2/b11-9+
InChIKeyUMQYXVKMKMZLPP-PKNBQFBNSA-N
XLogP2.21
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.21
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'}

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Related Compounds

N-cyclohexyl-1-[(4Z)-cyclooct-4-en-1-yl]methanimine
CID 23391679
6-Cyclohept-4-en-1-yl-2,3,4,5-tetrahydropyridine
CID 53724743
2-Cycloheptyl-2,5-dihydropyridine
CID 54266406
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
3,4,5,5a,6,7-hexahydro-2H-1-benzazepine
CID 54448426
3,4,5,5a,6,9-hexahydro-2H-1-benzazepine
CID 57190739
6-Azabicyclo[3.2.2]nona-2,6-diene
CID 67023416
N-cyclohexyl-1-cyclooct-4-en-1-ylmethanimine
CID 74046971
2-(2,3,4,5-Tetrahydropyridin-5-yl)-2,3-dihydropyridine
CID 90878548
4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine
CID 90900792
4a,5,8,8a-tetrahydro-3H-quinolin-4-imine
CID 91111457
3,4,4a,7,8,8a-Hexahydroquinoline
CID 91199138

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine?
The IUPAC name of 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine (CID 90935757) is 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine.
What is the SMILES notation for 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine?
The canonical SMILES for 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine is [H]/N=C1\CC=CCC2CCC=NC12.
What is the InChIKey of 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine?
The InChIKey is UMQYXVKMKMZLPP-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H14N2/c11-9-6-2-1-4-8-5-3-7-12-10(8)9/h1-2,7-8,10-11H,3-6H2/b11-9+.
What are the key properties of 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine?
3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine has a molecular weight of 162.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,8,9a-hexahydrocyclohepta[b]pyridin-9-imine is sourced from PubChem (CID 90935757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).