1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline

C13H17N — CID 67195051

IUPAC1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline
SMILESC1=CC2=C3NCCCC3CCC2C=C1
InChIInChI=1S/C13H17N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-2,4,6,10-11,14H,3,5,7-9H2
InChIKeyOHVAIUSHSXPOGH-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.78
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline

1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline (PubChem CID 67195051) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline
PubChem CID67195051
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline
SMILESC1=CC2=C3NCCCC3CCC2C=C1
InChIInChI=1S/C13H17N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-2,4,6,10-11,14H,3,5,7-9H2
InChIKeyOHVAIUSHSXPOGH-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Octahydrobenzo(f)quinoline
CID 67192496
1,2,3,4,4a,5,6,7-Octahydroquinoline
CID 17933009
10,13,14-Octahydrophenanthridine
CID 21863971
Hexahydroquinoline
CID 23352063
1,2,3,4,10a,10b-Hexahydrobenzo[f]isoquinoline
CID 53797068
Octahydrobenz[h]isoquinoline
CID 56633701
1-Methylenetetrahydroisoquinoline
CID 66925930
Hexahydroindeno-pyridine
CID 67018612
Octahydrobenzo[g]quinoline
CID 69368048
Octahydro-benz[g]isochinoline
CID 129648171
trans-Octahydrobenzo(f)quinoline
CID 129670051
trans-Octahydrobenzo[g]quinoline
CID 129712244

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline (CID 67195051) is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline is C1=CC2=C3NCCCC3CCC2C=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline?
The InChIKey is OHVAIUSHSXPOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-2,4,6,10-11,14H,3,5,7-9H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline?
1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline has a molecular weight of 187.29 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinoline is sourced from PubChem (CID 67195051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).