4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one

C16H13ClN2O — CID 15959094

IUPAC4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one
SMILESCc1ccc2c(=O)[nH]nc(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H13ClN2O/c1-10-2-7-13-14(8-10)15(18-19-16(13)20)9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBFMQPXCTZPZURS-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.48
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one

4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one (PubChem CID 15959094) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one
PubChem CID15959094
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one
SMILESCc1ccc2c(=O)[nH]nc(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H13ClN2O/c1-10-2-7-13-14(8-10)15(18-19-16(13)20)9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBFMQPXCTZPZURS-UHFFFAOYSA-N
XLogP3.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one (CID 15959094) is 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one is Cc1ccc2c(=O)[nH]nc(Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one?
The InChIKey is BFMQPXCTZPZURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-10-2-7-13-14(8-10)15(18-19-16(13)20)9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one has a molecular weight of 284.75 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-6-methyl-2H-phthalazin-1-one is sourced from PubChem (CID 15959094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).