4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile

C16H10FN3O — CID 103760292

IUPAC4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C16H10FN3O/c17-13-6-5-11(8-18)12(7-13)10-20-15-4-2-1-3-14(15)16(21)9-19-20/h1-7,9H,10H2
InChIKeyZCWXPNMFIRCNIJ-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.46
Rot. Bonds2

About 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile

4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile (PubChem CID 103760292) has the molecular formula C16H10FN3O and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile
PubChem CID103760292
Molecular FormulaC16H10FN3O
Molecular Weight279.27 g/mol
Exact Mass279.08
IUPAC Name4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C16H10FN3O/c17-13-6-5-11(8-18)12(7-13)10-20-15-4-2-1-3-14(15)16(21)9-19-20/h1-7,9H,10H2
InChIKeyZCWXPNMFIRCNIJ-UHFFFAOYSA-N
XLogP2.46
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 103759943
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile
CID 107906645
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
1-[(4-amino-2-bromophenyl)methyl]cinnolin-4-one
CID 60791835
1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one
CID 107522295
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 103864159
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
2-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-4-fluorobenzonitrile
CID 114014805
2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
CID 114253268
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113257370

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile (CID 103760292) is 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile is N#Cc1ccc(F)cc1Cn1ncc(=O)c2ccccc21.
What is the InChIKey of 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile?
The InChIKey is ZCWXPNMFIRCNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O/c17-13-6-5-11(8-18)12(7-13)10-20-15-4-2-1-3-14(15)16(21)9-19-20/h1-7,9H,10H2.
What are the key properties of 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile?
4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile has a molecular weight of 279.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103760292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).