6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile

C19H13ClN4O — CID 826700

IUPAC6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c(C)c(C(=O)c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C19H13ClN4O/c1-12-14(11-21)19(22)24(16-10-6-5-9-15(16)20)23-17(12)18(25)13-7-3-2-4-8-13/h2-10,22H,1H3/b22-19+
InChIKeyNBZTWBGTHJDJQN-ZBJSNUHESA-N
MW348.79 g/mol
LogP3.42
Rot. Bonds3

About 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile

6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile (PubChem CID 826700) has the molecular formula C19H13ClN4O and a molecular weight of 348.79 g/mol. Its IUPAC name is 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile
PubChem CID826700
Molecular FormulaC19H13ClN4O
Molecular Weight348.79 g/mol
Exact Mass348.08
IUPAC Name6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c(C)c(C(=O)c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C19H13ClN4O/c1-12-14(11-21)19(22)24(16-10-6-5-9-15(16)20)23-17(12)18(25)13-7-3-2-4-8-13/h2-10,22H,1H3/b22-19+
InChIKeyNBZTWBGTHJDJQN-ZBJSNUHESA-N
XLogP3.42
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 14362916
5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide
CID 91335134
8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile
CID 135458218
1-(2-chlorophenyl)-5-fluoropyrazole-4-carbonitrile
CID 56956020
2-(2-chlorophenyl)-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 97058359
2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 62496041
2-(3,4-dibenzoylpyrazol-1-yl)benzonitrile
CID 175705343
2-benzoyl-4-chloro-6-methylbenzonitrile
CID 166441428
1-(2-chlorophenyl)-N-(3-cyanophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8777620
2-benzoyl-7-chloro-3-ethylimidazo[1,2-a]pyridine-6-carbonitrile
CID 156854996
(2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
CID 98361607
5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 126073546

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile?
The IUPAC name of 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile (CID 826700) is 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile.
What is the SMILES notation for 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile?
The canonical SMILES for 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile is [H]/N=c1\c(C#N)c(C)c(C(=O)c2ccccc2)nn1-c1ccccc1Cl.
What is the InChIKey of 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile?
The InChIKey is NBZTWBGTHJDJQN-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H13ClN4O/c1-12-14(11-21)19(22)24(16-10-6-5-9-15(16)20)23-17(12)18(25)13-7-3-2-4-8-13/h2-10,22H,1H3/b22-19+.
What are the key properties of 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile?
6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile has a molecular weight of 348.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile is sourced from PubChem (CID 826700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).