2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline

C12H16N2 — CID 90956329

IUPAC2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline
SMILESC1=CC2CCC3CCCN=C3C2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1,3,7,9-11H,2,4-6,8H2
InChIKeyVGSJXMBDWILMJI-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.26
Rot. Bonds

About 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline

2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline (PubChem CID 90956329) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline
PubChem CID90956329
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline
SMILESC1=CC2CCC3CCCN=C3C2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1,3,7,9-11H,2,4-6,8H2
InChIKeyVGSJXMBDWILMJI-UHFFFAOYSA-N
XLogP2.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline 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

3a,4,8,9,9a,9b-hexahydro-3H-pyrrolo[3,2-c]quinoline
CID 91047369
(4aR,8aR)-4a,5,6,7,8,8a-hexahydroquinoline
CID 164667482
4a,5,6,7,8,8a-Hexahydroquinoline
CID 20587581
8-Propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
CID 89973776
7-Propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
CID 89973778
1,4,4a,5,6,7,9,9a-Octahydroacridine
CID 91181236
8-Cyclohexyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 123571075
8-Pentan-3-yl-4a,5,6,7,8,8a-hexahydroquinoline
CID 123827757
7-Methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 129238576
2-Propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
CID 134228469
3,4,4a,5,6,6a,10a,10b-Octahydro-1,10-phenanthroline
CID 138578160
Ethane;8-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 144328912

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline?
The IUPAC name of 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline (CID 90956329) is 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline.
What is the SMILES notation for 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline?
The canonical SMILES for 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline is C1=CC2CCC3CCCN=C3C2N=C1.
What is the InChIKey of 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline?
The InChIKey is VGSJXMBDWILMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1,3,7,9-11H,2,4-6,8H2.
What are the key properties of 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline?
2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline has a molecular weight of 188.27 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,6a,10a-octahydro-1,10-phenanthroline is sourced from PubChem (CID 90956329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).