4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane

C14H24N2O — CID 91158054

IUPAC4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane
SMILESCC.CCCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H18N2O.C2H6/c1-2-3-8-11-9-6-4-5-7-10(9)12(15)14-13-11;1-2/h2-8H2,1H3,(H,14,15);1-2H3
InChIKeyVUCRXTCYCBAAEG-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.02
Rot. Bonds3

About 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane

4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane (PubChem CID 91158054) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane.

Molecular Properties

Compound Name4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane
PubChem CID91158054
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane
SMILESCC.CCCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H18N2O.C2H6/c1-2-3-8-11-9-6-4-5-7-10(9)12(15)14-13-11;1-2/h2-8H2,1H3,(H,14,15);1-2H3
InChIKeyVUCRXTCYCBAAEG-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,5,6,7,8-Hexahydrophthalazin-1-one
CID 66875468
7,7-Difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one
CID 155363396
7,7-Difluoro-4,6-dimethyl-2,5,6,8-tetrahydrophthalazin-1-one
CID 155364212
4-tert-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 20441574
4-Chloro-5,6,7,8-tetrahydrophthalazin-1-ol
CID 23032566
4-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridazin-3-one
CID 23464662
3-butyl-4,5-dimethyl-1H-pyridazin-6-one
CID 59058838
4-(ethylaminomethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751873
4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751878
4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751905
N-ethyl-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
CID 59751915
4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751916

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane?
The IUPAC name of 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane (CID 91158054) is 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane.
What is the SMILES notation for 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane?
The canonical SMILES for 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane is CC.CCCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane?
The InChIKey is VUCRXTCYCBAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C2H6/c1-2-3-8-11-9-6-4-5-7-10(9)12(15)14-13-11;1-2/h2-8H2,1H3,(H,14,15);1-2H3.
What are the key properties of 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane?
4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane has a molecular weight of 236.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one;ethane is sourced from PubChem (CID 91158054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).