1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile

C9H15N3 — CID 102538485

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile
SMILESN#CC1CNC2CCCCC2N1
InChIInChI=1S/C9H15N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h7-9,11-12H,1-4,6H2
InChIKeyPIZBNZNIVBPIRU-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.38
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile (PubChem CID 102538485) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile
PubChem CID102538485
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile
SMILESN#CC1CNC2CCCCC2N1
InChIInChI=1S/C9H15N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h7-9,11-12H,1-4,6H2
InChIKeyPIZBNZNIVBPIRU-UHFFFAOYSA-N
XLogP0.38
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 24744083
(1R,6S)-7-azabicyclo[4.1.0]heptane
CID 637980
piperidine-2-carbonitrile
CID 71315056
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 15650611
(3S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 129172394
(1S,3S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66694826
(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 89360005
(2R)-azetidine-2-carbonitrile;hydrochloride
CID 118798148
(1R,4S,7R,12S,15R)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.5.0]icosane
CID 143273586
2-pyrrolidin-2-ylpiperidine
CID 14810994
2-cyclohexylaziridine
CID 14342017

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile (CID 102538485) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile is N#CC1CNC2CCCCC2N1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile?
The InChIKey is PIZBNZNIVBPIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h7-9,11-12H,1-4,6H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile is sourced from PubChem (CID 102538485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).