3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile

C16H12FN3O — CID 28822230

IUPAC3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC(=O)Nc3ccccc32)c(F)c1
InChIInChI=1S/C16H12FN3O/c17-13-7-11(8-18)5-6-12(13)9-20-10-16(21)19-14-3-1-2-4-15(14)20/h1-7H,9-10H2,(H,19,21)
InChIKeyGUXIEUUMKSVLBH-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.66
Rot. Bonds2

About 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile

3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile (PubChem CID 28822230) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
PubChem CID28822230
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC(=O)Nc3ccccc32)c(F)c1
InChIInChI=1S/C16H12FN3O/c17-13-7-11(8-18)5-6-12(13)9-20-10-16(21)19-14-3-1-2-4-15(14)20/h1-7H,9-10H2,(H,19,21)
InChIKeyGUXIEUUMKSVLBH-UHFFFAOYSA-N
XLogP2.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1,3-dihydroquinoxalin-2-one
CID 28822199
4-benzyl-1,3-dihydroquinoxalin-2-one
CID 759495
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
CID 115311380
4-ethyl-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 104716038
4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117031319
3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
CID 63373055
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
4-(2-hydroxyethyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117031335
4-[(4-aminophenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 28822188
4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51074606

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile (CID 28822230) is 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CC(=O)Nc3ccccc32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The InChIKey is GUXIEUUMKSVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-13-7-11(8-18)5-6-12(13)9-20-10-16(21)19-14-3-1-2-4-15(14)20/h1-7H,9-10H2,(H,19,21).
What are the key properties of 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 28822230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).