4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one

C16H12Cl2N2O — CID 168887142

IUPAC4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one
SMILESCc1cc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c(=O)c2cc1C
InChIInChI=1S/C16H12Cl2N2O/c1-8-5-11-12(6-9(8)2)16(21)20-19-15(11)10-3-4-13(17)14(18)7-10/h3-7H,1-2H3,(H,20,21)
InChIKeyDPQCTCCDGVRRMA-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.51
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one

4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one (PubChem CID 168887142) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one
PubChem CID168887142
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one
SMILESCc1cc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c(=O)c2cc1C
InChIInChI=1S/C16H12Cl2N2O/c1-8-5-11-12(6-9(8)2)16(21)20-19-15(11)10-3-4-13(17)14(18)7-10/h3-7H,1-2H3,(H,20,21)
InChIKeyDPQCTCCDGVRRMA-UHFFFAOYSA-N
XLogP4.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one (CID 168887142) is 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one is Cc1cc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c(=O)c2cc1C.
What is the InChIKey of 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one?
The InChIKey is DPQCTCCDGVRRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-8-5-11-12(6-9(8)2)16(21)20-19-15(11)10-3-4-13(17)14(18)7-10/h3-7H,1-2H3,(H,20,21).
What are the key properties of 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one?
4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one has a molecular weight of 319.19 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one is sourced from PubChem (CID 168887142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).