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

C16H11N3O — CID 9368562

IUPAC4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C16H11N3O/c17-9-12-5-7-13(8-6-12)11-19-16(20)15-4-2-1-3-14(15)10-18-19/h1-8,10H,11H2
InChIKeyVAAHZPXYQAYCJK-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.32
Rot. Bonds2

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

4-[(1-oxophthalazin-2-yl)methyl]benzonitrile (PubChem CID 9368562) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
PubChem CID9368562
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C16H11N3O/c17-9-12-5-7-13(8-6-12)11-19-16(20)15-4-2-1-3-14(15)10-18-19/h1-8,10H,11H2
InChIKeyVAAHZPXYQAYCJK-UHFFFAOYSA-N
XLogP2.32
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile (CID 9368562) is 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ncc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
The InChIKey is VAAHZPXYQAYCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c17-9-12-5-7-13(8-6-12)11-19-16(20)15-4-2-1-3-14(15)10-18-19/h1-8,10H,11H2.
What are the key properties of 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile?
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxophthalazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 9368562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).