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

C13H12N4O — CID 103218527

IUPAC2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESCNc1cnn(Cc2ccccc2C#N)c(=O)c1
InChIInChI=1S/C13H12N4O/c1-15-12-6-13(18)17(16-8-12)9-11-5-3-2-4-10(11)7-14/h2-6,8,15H,9H2,1H3
InChIKeyBATJVHZEPAJSOV-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.20
Rot. Bonds3

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

2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile (PubChem CID 103218527) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
PubChem CID103218527
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESCNc1cnn(Cc2ccccc2C#N)c(=O)c1
InChIInChI=1S/C13H12N4O/c1-15-12-6-13(18)17(16-8-12)9-11-5-3-2-4-10(11)7-14/h2-6,8,15H,9H2,1H3
InChIKeyBATJVHZEPAJSOV-UHFFFAOYSA-N
XLogP1.20
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[2-(methylamino)ethylamino]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103223592
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
5-(methylamino)-2-(quinolin-4-ylmethyl)pyridazin-3-one
CID 103218481
2-[(2-bromo-3-fluorophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218695
2-[(2,5-difluorophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218479
2-ethyl-5-(methylamino)pyridazin-3-one
CID 103218572
2-[(2-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223567
3-chloro-4-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzamide
CID 103218655
2-[(2-methylphenyl)methyl]-5-(propylamino)pyridazin-3-one
CID 103220104
5-(methylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 103218535
2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile
CID 82590710
5-methyl-2-[[2-(methylamino)quinolin-3-yl]methyl]pyridazin-3-one
CID 106549050

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile (CID 103218527) is 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile is CNc1cnn(Cc2ccccc2C#N)c(=O)c1.
What is the InChIKey of 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The InChIKey is BATJVHZEPAJSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-15-12-6-13(18)17(16-8-12)9-11-5-3-2-4-10(11)7-14/h2-6,8,15H,9H2,1H3.
What are the key properties of 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 103218527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).