2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline

C12H16N2 — CID 54108859

IUPAC2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline
SMILESC1=CC2C3=CCCNC3CCC2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1,3-4,7,9,11-12,14H,2,5-6,8H2
InChIKeyNFQVKZFLPWAUFH-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.69
Rot. Bonds

About 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline

2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline (PubChem CID 54108859) 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-4,7-phenanthroline.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline
PubChem CID54108859
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline
SMILESC1=CC2C3=CCCNC3CCC2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1,3-4,7,9,11-12,14H,2,5-6,8H2
InChIKeyNFQVKZFLPWAUFH-UHFFFAOYSA-N
XLogP1.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,4a,5,6,6a,10a,10b-Decahydro-4,7-phenanthroline
CID 90794457
1,2,3,4,4a,5,6,6a-Octahydro-2,7-phenanthroline
CID 172126519
4,7-Dimethyl-1,2,4a,6a,10a,10b-hexahydro-1,10-phenanthroline
CID 22958195

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline?
The IUPAC name of 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline (CID 54108859) is 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline.
What is the SMILES notation for 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline?
The canonical SMILES for 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline is C1=CC2C3=CCCNC3CCC2N=C1.
What is the InChIKey of 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline?
The InChIKey is NFQVKZFLPWAUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1,3-4,7,9,11-12,14H,2,5-6,8H2.
What are the key properties of 2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline?
2,3,4,4a,5,6,6a,10a-octahydro-4,7-phenanthroline has a molecular weight of 188.27 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 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-4,7-phenanthroline is sourced from PubChem (CID 54108859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).