2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile

C15H9FN4O — CID 103758832

IUPAC2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
SMILESN#Cc1cc(Cn2nnc3ccccc3c2=O)ccc1F
InChIInChI=1S/C15H9FN4O/c16-13-6-5-10(7-11(13)8-17)9-20-15(21)12-3-1-2-4-14(12)18-19-20/h1-7H,9H2
InChIKeyVHZSPPZEOMNAMZ-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.85
Rot. Bonds2

About 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile

2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile (PubChem CID 103758832) has the molecular formula C15H9FN4O and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
PubChem CID103758832
Molecular FormulaC15H9FN4O
Molecular Weight280.26 g/mol
Exact Mass280.08
IUPAC Name2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
SMILESN#Cc1cc(Cn2nnc3ccccc3c2=O)ccc1F
InChIInChI=1S/C15H9FN4O/c16-13-6-5-10(7-11(13)8-17)9-20-15(21)12-3-1-2-4-14(12)18-19-20/h1-7H,9H2
InChIKeyVHZSPPZEOMNAMZ-UHFFFAOYSA-N
XLogP1.85
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile
CID 24622659
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
CID 62466522
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile (CID 103758832) is 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile is N#Cc1cc(Cn2nnc3ccccc3c2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile?
The InChIKey is VHZSPPZEOMNAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4O/c16-13-6-5-10(7-11(13)8-17)9-20-15(21)12-3-1-2-4-14(12)18-19-20/h1-7H,9H2.
What are the key properties of 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile?
2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile has a molecular weight of 280.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 103758832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).