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

C16H10FN3O — CID 103759943

IUPAC4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ncc2ccccc2c1=O
InChIInChI=1S/C16H10FN3O/c17-14-6-5-11(8-18)13(7-14)10-20-16(21)15-4-2-1-3-12(15)9-19-20/h1-7,9H,10H2
InChIKeyNNLSZUIKOHGMHZ-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.46
Rot. Bonds2

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

4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile (PubChem CID 103759943) has the molecular formula C16H10FN3O and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile
PubChem CID103759943
Molecular FormulaC16H10FN3O
Molecular Weight279.27 g/mol
Exact Mass279.08
IUPAC Name4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ncc2ccccc2c1=O
InChIInChI=1S/C16H10FN3O/c17-14-6-5-11(8-18)13(7-14)10-20-16(21)15-4-2-1-3-12(15)9-19-20/h1-7,9H,10H2
InChIKeyNNLSZUIKOHGMHZ-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-[(4-oxocinnolin-1-yl)methyl]benzonitrile
CID 103760292
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile
CID 103368068
2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one
CID 106994017
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113257370
2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one
CID 114479051
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 46571757
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 103864159
2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
CID 114253268
2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile
CID 107906645

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile (CID 103759943) is 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile is N#Cc1ccc(F)cc1Cn1ncc2ccccc2c1=O.
What is the InChIKey of 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
The InChIKey is NNLSZUIKOHGMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O/c17-14-6-5-11(8-18)13(7-14)10-20-16(21)15-4-2-1-3-12(15)9-19-20/h1-7,9H,10H2.
What are the key properties of 4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
4-fluoro-2-[(1-oxophthalazin-2-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-[(1-oxophthalazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 103759943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).