4-(4-ethylphenyl)-2H-phthalazin-1-one

C16H14N2O — CID 745830

IUPAC4-(4-ethylphenyl)-2H-phthalazin-1-one
SMILESCCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C16H14N2O/c1-2-11-7-9-12(10-8-11)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-10H,2H2,1H3,(H,18,19)
InChIKeyHQVDWGYUVSZTHP-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.15
Rot. Bonds2

About 4-(4-ethylphenyl)-2H-phthalazin-1-one

4-(4-ethylphenyl)-2H-phthalazin-1-one (PubChem CID 745830) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-ethylphenyl)-2H-phthalazin-1-one
PubChem CID745830
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-(4-ethylphenyl)-2H-phthalazin-1-one
SMILESCCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C16H14N2O/c1-2-11-7-9-12(10-8-11)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-10H,2H2,1H3,(H,18,19)
InChIKeyHQVDWGYUVSZTHP-UHFFFAOYSA-N
XLogP3.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-ethylphenyl)-2H-phthalazin-1-one (CID 745830) is 4-(4-ethylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-ethylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-ethylphenyl)-2H-phthalazin-1-one is CCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-2H-phthalazin-1-one?
The InChIKey is HQVDWGYUVSZTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-11-7-9-12(10-8-11)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-10H,2H2,1H3,(H,18,19).
What are the key properties of 4-(4-ethylphenyl)-2H-phthalazin-1-one?
4-(4-ethylphenyl)-2H-phthalazin-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 745830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).