4-butyl-4H-phthalazin-1-one

C12H14N2O — CID 67689595

IUPAC4-butyl-4H-phthalazin-1-one
SMILESCCCCC1N=NC(=O)c2ccccc21
InChIInChI=1S/C12H14N2O/c1-2-3-8-11-9-6-4-5-7-10(9)12(15)14-13-11/h4-7,11H,2-3,8H2,1H3
InChIKeyAFNRYQHFXNTEKM-UHFFFAOYSA-N
MW202.26 g/mol
LogP3.52
Rot. Bonds3

About 4-butyl-4H-phthalazin-1-one

4-butyl-4H-phthalazin-1-one (PubChem CID 67689595) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-butyl-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-butyl-4H-phthalazin-1-one
PubChem CID67689595
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-butyl-4H-phthalazin-1-one
SMILESCCCCC1N=NC(=O)c2ccccc21
InChIInChI=1S/C12H14N2O/c1-2-3-8-11-9-6-4-5-7-10(9)12(15)14-13-11/h4-7,11H,2-3,8H2,1H3
InChIKeyAFNRYQHFXNTEKM-UHFFFAOYSA-N
XLogP3.52
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-hydroxyethyl)-4H-phthalazin-1-one
CID 19957086
4-[(4-fluorophenyl)methyl]-4H-phthalazin-1-one
CID 70221993
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one
CID 77232236
hexane;bis(indazol-3-one)
CID 175089899
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
N,N-diethyl-4-oxo-1H-phthalazine-1-carboxamide
CID 78206341
4-(4-methylphenyl)-4H-phthalazin-1-one
CID 46784026
N-[(4-oxo-1H-phthalazin-1-yl)methyl]naphthalene-2-carboxamide
CID 78514766
9-nonyl-9H-fluorene
CID 22568532
1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
CID 78458209
4-butyl-2-phenyl-4H-1,3-oxazol-5-one;pentane
CID 123819241
4-butyl-3,4-dihydro-2H-isoquinolin-1-one
CID 54043553

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4H-phthalazin-1-one?
The IUPAC name of 4-butyl-4H-phthalazin-1-one (CID 67689595) is 4-butyl-4H-phthalazin-1-one.
What is the SMILES notation for 4-butyl-4H-phthalazin-1-one?
The canonical SMILES for 4-butyl-4H-phthalazin-1-one is CCCCC1N=NC(=O)c2ccccc21.
What is the InChIKey of 4-butyl-4H-phthalazin-1-one?
The InChIKey is AFNRYQHFXNTEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-3-8-11-9-6-4-5-7-10(9)12(15)14-13-11/h4-7,11H,2-3,8H2,1H3.
What are the key properties of 4-butyl-4H-phthalazin-1-one?
4-butyl-4H-phthalazin-1-one has a molecular weight of 202.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4H-phthalazin-1-one is sourced from PubChem (CID 67689595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).