2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile

C13H11N3O — CID 106548669

IUPAC2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
SMILESCc1cnn(Cc2ccccc2C#N)c(=O)c1
InChIInChI=1S/C13H11N3O/c1-10-6-13(17)16(15-8-10)9-12-5-3-2-4-11(12)7-14/h2-6,8H,9H2,1H3
InChIKeyCAUXGQIBWAANJX-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.47
Rot. Bonds2

About 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile

2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile (PubChem CID 106548669) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
PubChem CID106548669
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
SMILESCc1cnn(Cc2ccccc2C#N)c(=O)c1
InChIInChI=1S/C13H11N3O/c1-10-6-13(17)16(15-8-10)9-12-5-3-2-4-11(12)7-14/h2-6,8H,9H2,1H3
InChIKeyCAUXGQIBWAANJX-UHFFFAOYSA-N
XLogP1.47
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103218527
2-[[4-[2-(methylamino)ethylamino]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103223592
2-[(2,3-dichlorophenyl)methyl]-5-methylpyridazin-3-one
CID 22892828
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
5-methyl-2-[[2-(methylamino)quinolin-3-yl]methyl]pyridazin-3-one
CID 106549050
2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile
CID 82590710
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 55029434
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanenitrile
CID 106548689
3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548726
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile (CID 106548669) is 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile is Cc1cnn(Cc2ccccc2C#N)c(=O)c1.
What is the InChIKey of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile?
The InChIKey is CAUXGQIBWAANJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-10-6-13(17)16(15-8-10)9-12-5-3-2-4-11(12)7-14/h2-6,8H,9H2,1H3.
What are the key properties of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile?
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106548669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).