4-(3-formylquinoxalin-2-yl)benzonitrile

C16H9N3O — CID 71559845

IUPAC4-(3-formylquinoxalin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3nc2C=O)cc1
InChIInChI=1S/C16H9N3O/c17-9-11-5-7-12(8-6-11)16-15(10-20)18-13-3-1-2-4-14(13)19-16/h1-8,10H
InChIKeyQIWOAULGIOTIBB-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.98
Rot. Bonds2

About 4-(3-formylquinoxalin-2-yl)benzonitrile

4-(3-formylquinoxalin-2-yl)benzonitrile (PubChem CID 71559845) has the molecular formula C16H9N3O and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-(3-formylquinoxalin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-formylquinoxalin-2-yl)benzonitrile
PubChem CID71559845
Molecular FormulaC16H9N3O
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name4-(3-formylquinoxalin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3nc2C=O)cc1
InChIInChI=1S/C16H9N3O/c17-9-11-5-7-12(8-6-11)16-15(10-20)18-13-3-1-2-4-14(13)19-16/h1-8,10H
InChIKeyQIWOAULGIOTIBB-UHFFFAOYSA-N
XLogP2.98
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylquinoxalin-2-yl)benzonitrile
CID 58090541
4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
CID 153355034
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile
CID 153354917
4-[8-formyl-5-(4-methylphenyl)imidazo[1,2-a]pyrazin-6-yl]benzonitrile
CID 118645890
4-imidazo[1,2-a]quinoxalin-4-ylbenzonitrile
CID 12911598
4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile
CID 55263181
4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
CID 167354939
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(1,3-benzoselenazol-2-yl)benzonitrile
CID 135043076
2,3,5-tris(4-cyanophenyl)pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064013
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468

Frequently Asked Questions

What is the IUPAC name of 4-(3-formylquinoxalin-2-yl)benzonitrile?
The IUPAC name of 4-(3-formylquinoxalin-2-yl)benzonitrile (CID 71559845) is 4-(3-formylquinoxalin-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-formylquinoxalin-2-yl)benzonitrile?
The canonical SMILES for 4-(3-formylquinoxalin-2-yl)benzonitrile is N#Cc1ccc(-c2nc3ccccc3nc2C=O)cc1.
What is the InChIKey of 4-(3-formylquinoxalin-2-yl)benzonitrile?
The InChIKey is QIWOAULGIOTIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O/c17-9-11-5-7-12(8-6-11)16-15(10-20)18-13-3-1-2-4-14(13)19-16/h1-8,10H.
What are the key properties of 4-(3-formylquinoxalin-2-yl)benzonitrile?
4-(3-formylquinoxalin-2-yl)benzonitrile has a molecular weight of 259.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formylquinoxalin-2-yl)benzonitrile is sourced from PubChem (CID 71559845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).