2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one

C16H13ClN2O3 — CID 17466640

IUPAC2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(-c3cccc(Cl)c3)c(=O)c2c1OC
InChIInChI=1S/C16H13ClN2O3/c1-21-13-7-6-10-9-18-19(12-5-3-4-11(17)8-12)16(20)14(10)15(13)22-2/h3-9H,1-2H3
InChIKeyQMDISCBMAXJOGQ-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.06
Rot. Bonds3

About 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one

2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one (PubChem CID 17466640) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one
PubChem CID17466640
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(-c3cccc(Cl)c3)c(=O)c2c1OC
InChIInChI=1S/C16H13ClN2O3/c1-21-13-7-6-10-9-18-19(12-5-3-4-11(17)8-12)16(20)14(10)15(13)22-2/h3-9H,1-2H3
InChIKeyQMDISCBMAXJOGQ-UHFFFAOYSA-N
XLogP3.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one (CID 17466640) is 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(-c3cccc(Cl)c3)c(=O)c2c1OC.
What is the InChIKey of 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one?
The InChIKey is QMDISCBMAXJOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-21-13-7-6-10-9-18-19(12-5-3-4-11(17)8-12)16(20)14(10)15(13)22-2/h3-9H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one?
2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one has a molecular weight of 316.74 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 17466640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).