1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline

C12H16N2 — CID 67336349

IUPAC1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline
SMILESC1=CC2=C3CCCNC3CCC2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1,3,7,11-12,14H,2,4-6,8H2
InChIKeyNHSNPNGEZLLNFG-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.84
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline

1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline (PubChem CID 67336349) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline
PubChem CID67336349
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline
SMILESC1=CC2=C3CCCNC3CCC2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1,3,7,11-12,14H,2,4-6,8H2
InChIKeyNHSNPNGEZLLNFG-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline (CID 67336349) is 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline is C1=CC2=C3CCCNC3CCC2N=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline?
The InChIKey is NHSNPNGEZLLNFG-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/h1,3,7,11-12,14H,2,4-6,8H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline?
1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline has a molecular weight of 188.27 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a-octahydro-4,7-phenanthroline is sourced from PubChem (CID 67336349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).