1,2,3,4-tetrahydroquinoxaline-2-carbonitrile

C9H9N3 — CID 69166639

IUPAC1,2,3,4-tetrahydroquinoxaline-2-carbonitrile
SMILESN#CC1CNc2ccccc2N1
InChIInChI=1S/C9H9N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11-12H,6H2
InChIKeyLGABPYRQJXIQFT-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.42
Rot. Bonds

About 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile

1,2,3,4-tetrahydroquinoxaline-2-carbonitrile (PubChem CID 69166639) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile.

Molecular Properties

Compound Name1,2,3,4-tetrahydroquinoxaline-2-carbonitrile
PubChem CID69166639
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1,2,3,4-tetrahydroquinoxaline-2-carbonitrile
SMILESN#CC1CNc2ccccc2N1
InChIInChI=1S/C9H9N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11-12H,6H2
InChIKeyLGABPYRQJXIQFT-UHFFFAOYSA-N
XLogP1.42
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 84670481
(2S)-2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 171063111
(2R,4S)-4-(diethylamino)-1,2,3,4-tetrahydroquinoline-2-carbonitrile
CID 101120061
(2R)-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 53375541
4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 2771647
3-oxo-1,2-dihydroindole-2-carbonitrile
CID 133058296
8-azatricyclo[8.2.2.02,7]tetradeca-2,4,6-triene
CID 154876558
(3S)-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
CID 124681115
(3R)-2,3-dihydro-1H-indol-3-ol
CID 67667878
3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 80503717
1,2-thiazolidine-3-carbonitrile
CID 123677113
molecular hydrogen;1,2,3,4-tetrahydroquinoxaline
CID 143824741

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile?
The IUPAC name of 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile (CID 69166639) is 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile.
What is the SMILES notation for 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile?
The canonical SMILES for 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile is N#CC1CNc2ccccc2N1.
What is the InChIKey of 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile?
The InChIKey is LGABPYRQJXIQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11-12H,6H2.
What are the key properties of 1,2,3,4-tetrahydroquinoxaline-2-carbonitrile?
1,2,3,4-tetrahydroquinoxaline-2-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.42, 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-tetrahydroquinoxaline-2-carbonitrile is sourced from PubChem (CID 69166639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).