4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile

C13H9Cl2N3O — CID 114485136

IUPAC4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H9Cl2N3O/c1-8-4-9(5-16)2-3-10(8)7-18-13(19)12(15)11(14)6-17-18/h2-4,6H,7H2,1H3
InChIKeyCZLHDNPLKMDYTF-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.78
Rot. Bonds2

About 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile

4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114485136) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114485136
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H9Cl2N3O/c1-8-4-9(5-16)2-3-10(8)7-18-13(19)12(15)11(14)6-17-18/h2-4,6H,7H2,1H3
InChIKeyCZLHDNPLKMDYTF-UHFFFAOYSA-N
XLogP2.78
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dichloro-2-[(2,5-dimethylphenyl)methyl]pyridazin-3-one
CID 2662480
1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 114484314
3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile
CID 114386442
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793163
4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
CID 166162775
4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile
CID 114480887
4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
CID 114582875
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
4,5-dichloro-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 2736823
2-[(2-bromophenyl)methyl]-4,5-dichloropyridazin-3-one
CID 7844651
4-chloro-2-[(2-chlorophenyl)methyl]-5-methylpyridazin-3-one
CID 129240521
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile (CID 114485136) is 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is CZLHDNPLKMDYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O/c1-8-4-9(5-16)2-3-10(8)7-18-13(19)12(15)11(14)6-17-18/h2-4,6H,7H2,1H3.
What are the key properties of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile?
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 294.14 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).