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

C12H11ClN2O — CID 2727488

IUPAC5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1
InChIInChI=1S/C12H11ClN2O/c1-8-6-10(12(16)15-14-8)7-9-2-4-11(13)5-3-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyMQKYKHDHVYEVRU-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.32
Rot. Bonds2

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

5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one (PubChem CID 2727488) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
PubChem CID2727488
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1
InChIInChI=1S/C12H11ClN2O/c1-8-6-10(12(16)15-14-8)7-9-2-4-11(13)5-3-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyMQKYKHDHVYEVRU-UHFFFAOYSA-N
XLogP2.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-methyl-5-[(4-methylphenyl)methyl]-1H-pyridazin-6-one
CID 2727495
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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one (CID 2727488) is 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one is Cc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is MQKYKHDHVYEVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-6-10(12(16)15-14-8)7-9-2-4-11(13)5-3-9/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one?
5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 234.69 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 2727488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).