3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile

C17H14N4 — CID 159607031

IUPAC3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile
SMILESCc1cc2ncc(-c3ccc(C#N)cc3N)nc2cc1C
InChIInChI=1S/C17H14N4/c1-10-5-15-16(6-11(10)2)21-17(9-20-15)13-4-3-12(8-18)7-14(13)19/h3-7,9H,19H2,1-2H3
InChIKeyPBRBUDMLGJTVRA-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.37
Rot. Bonds1

About 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile

3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile (PubChem CID 159607031) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile
PubChem CID159607031
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile
SMILESCc1cc2ncc(-c3ccc(C#N)cc3N)nc2cc1C
InChIInChI=1S/C17H14N4/c1-10-5-15-16(6-11(10)2)21-17(9-20-15)13-4-3-12(8-18)7-14(13)19/h3-7,9H,19H2,1-2H3
InChIKeyPBRBUDMLGJTVRA-UHFFFAOYSA-N
XLogP3.37
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-quinoxalin-2-ylbenzonitrile
CID 135058475
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3-amino-4-(5-methylthiophen-2-yl)benzonitrile
CID 78965507
4-amino-3-methylbenzonitrile
CID 7010316
3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile
CID 68982929
3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
CID 169286892
2,3-dimethylquinoxaline-6-carbonitrile
CID 45099880
4-(5-amino-3-pyridinyl)-3-methylbenzonitrile
CID 68614352
2-(4-methoxyphenyl)-6,7-dimethylquinoxaline
CID 102082916
6-methyl-1,5-naphthyridine-3-carbonitrile
CID 58724326
4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile
CID 126962324
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile?
The IUPAC name of 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile (CID 159607031) is 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile is Cc1cc2ncc(-c3ccc(C#N)cc3N)nc2cc1C.
What is the InChIKey of 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile?
The InChIKey is PBRBUDMLGJTVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c1-10-5-15-16(6-11(10)2)21-17(9-20-15)13-4-3-12(8-18)7-14(13)19/h3-7,9H,19H2,1-2H3.
What are the key properties of 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile?
3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6,7-dimethylquinoxalin-2-yl)benzonitrile is sourced from PubChem (CID 159607031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).