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

C16H13ClN2O — CID 70381673

IUPAC6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one
SMILESO=c1[nH]ncc2cc(CCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C16H13ClN2O/c17-14-6-3-11(4-7-14)1-2-12-5-8-15-13(9-12)10-18-19-16(15)20/h3-10H,1-2H2,(H,19,20)
InChIKeyJZMMWWKHOFOWLJ-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.36
Rot. Bonds3

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

6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one (PubChem CID 70381673) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one
PubChem CID70381673
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one
SMILESO=c1[nH]ncc2cc(CCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C16H13ClN2O/c17-14-6-3-11(4-7-14)1-2-12-5-8-15-13(9-12)10-18-19-16(15)20/h3-10H,1-2H2,(H,19,20)
InChIKeyJZMMWWKHOFOWLJ-UHFFFAOYSA-N
XLogP3.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one?
The IUPAC name of 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one (CID 70381673) is 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one is O=c1[nH]ncc2cc(CCc3ccc(Cl)cc3)ccc12.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one?
The InChIKey is JZMMWWKHOFOWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c17-14-6-3-11(4-7-14)1-2-12-5-8-15-13(9-12)10-18-19-16(15)20/h3-10H,1-2H2,(H,19,20).
What are the key properties of 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one?
6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one has a molecular weight of 284.75 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 70381673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).