5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one

C12H10Cl2N2O — CID 53417676

IUPAC5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]n1
InChIInChI=1S/C12H10Cl2N2O/c1-7-4-9(12(17)16-15-7)5-8-2-3-10(13)11(14)6-8/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyNSQBUFKOTASSOP-UHFFFAOYSA-N
MW269.13 g/mol
LogP2.98
Rot. Bonds2

About 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one

5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one (PubChem CID 53417676) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
PubChem CID53417676
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]n1
InChIInChI=1S/C12H10Cl2N2O/c1-7-4-9(12(17)16-15-7)5-8-2-3-10(13)11(14)6-8/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyNSQBUFKOTASSOP-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one (CID 53417676) is 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one is Cc1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]n1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is NSQBUFKOTASSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-7-4-9(12(17)16-15-7)5-8-2-3-10(13)11(14)6-8/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 269.13 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 53417676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).