2-(3-oxobutyl)phthalazin-1-one

C12H12N2O2 — CID 60724062

IUPAC2-(3-oxobutyl)phthalazin-1-one
SMILESCC(=O)CCn1ncc2ccccc2c1=O
InChIInChI=1S/C12H12N2O2/c1-9(15)6-7-14-12(16)11-5-3-2-4-10(11)8-13-14/h2-5,8H,6-7H2,1H3
InChIKeyUVCGTDRYAVDSOZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.38
Rot. Bonds3

About 2-(3-oxobutyl)phthalazin-1-one

2-(3-oxobutyl)phthalazin-1-one (PubChem CID 60724062) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(3-oxobutyl)phthalazin-1-one.

Molecular Properties

Compound Name2-(3-oxobutyl)phthalazin-1-one
PubChem CID60724062
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(3-oxobutyl)phthalazin-1-one
SMILESCC(=O)CCn1ncc2ccccc2c1=O
InChIInChI=1S/C12H12N2O2/c1-9(15)6-7-14-12(16)11-5-3-2-4-10(11)8-13-14/h2-5,8H,6-7H2,1H3
InChIKeyUVCGTDRYAVDSOZ-UHFFFAOYSA-N
XLogP1.38
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-oxobutyl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-oxophthalazin-2-yl)pentanoic acid
CID 28971824
2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid
CID 65248238
2-[2-(1-oxophthalazin-2-yl)ethoxy]ethyl acetate
CID 10754920
2-(5-chloropentyl)phthalazin-1-one
CID 43348317
2-[2-(dimethylamino)ethyl]phthalazin-1-one;hydrochloride
CID 3057187
2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one
CID 167672026
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
2-phenacylphthalazin-1-one
CID 60774188
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
CID 11245846
2-(1-oxophthalazin-2-yl)-N,N-di(propan-2-yl)acetamide
CID 60602382
2-(1-oxophthalazin-2-yl)ethyl 2-naphthalen-1-ylacetate
CID 159221966
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]phthalazin-1-one
CID 11428942

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)phthalazin-1-one?
The IUPAC name of 2-(3-oxobutyl)phthalazin-1-one (CID 60724062) is 2-(3-oxobutyl)phthalazin-1-one.
What is the SMILES notation for 2-(3-oxobutyl)phthalazin-1-one?
The canonical SMILES for 2-(3-oxobutyl)phthalazin-1-one is CC(=O)CCn1ncc2ccccc2c1=O.
What is the InChIKey of 2-(3-oxobutyl)phthalazin-1-one?
The InChIKey is UVCGTDRYAVDSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(15)6-7-14-12(16)11-5-3-2-4-10(11)8-13-14/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(3-oxobutyl)phthalazin-1-one?
2-(3-oxobutyl)phthalazin-1-one has a molecular weight of 216.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)phthalazin-1-one is sourced from PubChem (CID 60724062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).