4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C13H20N2O — CID 59751878

IUPAC4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCCCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H20N2O/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(16)15-14-12/h2-9H2,1H3,(H,15,16)
InChIKeyQQPDCNRJGKMHTD-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.38
Rot. Bonds4

About 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 59751878) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID59751878
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCCCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H20N2O/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(16)15-14-12/h2-9H2,1H3,(H,15,16)
InChIKeyQQPDCNRJGKMHTD-UHFFFAOYSA-N
XLogP2.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 59751878) is 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CCCCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is QQPDCNRJGKMHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(16)15-14-12/h2-9H2,1H3,(H,15,16).
What are the key properties of 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 220.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 59751878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).