4-[(6-oxopyridazin-1-yl)methyl]benzonitrile

C12H9N3O — CID 62849779

IUPAC4-[(6-oxopyridazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncccc2=O)cc1
InChIInChI=1S/C12H9N3O/c13-8-10-3-5-11(6-4-10)9-15-12(16)2-1-7-14-15/h1-7H,9H2
InChIKeyNJCFYTLGMJXULH-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.16
Rot. Bonds2

About 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile

4-[(6-oxopyridazin-1-yl)methyl]benzonitrile (PubChem CID 62849779) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-oxopyridazin-1-yl)methyl]benzonitrile
PubChem CID62849779
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name4-[(6-oxopyridazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncccc2=O)cc1
InChIInChI=1S/C12H9N3O/c13-8-10-3-5-11(6-4-10)9-15-12(16)2-1-7-14-15/h1-7H,9H2
InChIKeyNJCFYTLGMJXULH-UHFFFAOYSA-N
XLogP1.16
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile (CID 62849779) is 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ncccc2=O)cc1.
What is the InChIKey of 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile?
The InChIKey is NJCFYTLGMJXULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-8-10-3-5-11(6-4-10)9-15-12(16)2-1-7-14-15/h1-7H,9H2.
What are the key properties of 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile?
4-[(6-oxopyridazin-1-yl)methyl]benzonitrile has a molecular weight of 211.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxopyridazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62849779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).