2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one

C16H12Cl2N2O — CID 59777229

IUPAC2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one
SMILESO=c1c2ccc(Cl)cc2c(CCl)nn1Cc1ccccc1
InChIInChI=1S/C16H12Cl2N2O/c17-9-15-14-8-12(18)6-7-13(14)16(21)20(19-15)10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyNVHOTAXWPBYIAN-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.84
Rot. Bonds3

About 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one

2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one (PubChem CID 59777229) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one
PubChem CID59777229
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one
SMILESO=c1c2ccc(Cl)cc2c(CCl)nn1Cc1ccccc1
InChIInChI=1S/C16H12Cl2N2O/c17-9-15-14-8-12(18)6-7-13(14)16(21)20(19-15)10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyNVHOTAXWPBYIAN-UHFFFAOYSA-N
XLogP3.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one?
The IUPAC name of 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one (CID 59777229) is 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one.
What is the SMILES notation for 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one?
The canonical SMILES for 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one is O=c1c2ccc(Cl)cc2c(CCl)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one?
The InChIKey is NVHOTAXWPBYIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c17-9-15-14-8-12(18)6-7-13(14)16(21)20(19-15)10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one?
2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one has a molecular weight of 319.19 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one is sourced from PubChem (CID 59777229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).