6-but-1-ynyl-4-methyl-2H-phthalazin-1-one

C13H12N2O — CID 169220106

IUPAC6-but-1-ynyl-4-methyl-2H-phthalazin-1-one
SMILESCCC#Cc1ccc2c(=O)[nH]nc(C)c2c1
InChIInChI=1S/C13H12N2O/c1-3-4-5-10-6-7-11-12(8-10)9(2)14-15-13(11)16/h6-8H,3H2,1-2H3,(H,15,16)
InChIKeyAVKRWINCEJKQGZ-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.99
Rot. Bonds

About 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one

6-but-1-ynyl-4-methyl-2H-phthalazin-1-one (PubChem CID 169220106) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-but-1-ynyl-4-methyl-2H-phthalazin-1-one
PubChem CID169220106
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name6-but-1-ynyl-4-methyl-2H-phthalazin-1-one
SMILESCCC#Cc1ccc2c(=O)[nH]nc(C)c2c1
InChIInChI=1S/C13H12N2O/c1-3-4-5-10-6-7-11-12(8-10)9(2)14-15-13(11)16/h6-8H,3H2,1-2H3,(H,15,16)
InChIKeyAVKRWINCEJKQGZ-UHFFFAOYSA-N
XLogP1.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one?
The IUPAC name of 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one (CID 169220106) is 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one.
What is the SMILES notation for 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one?
The canonical SMILES for 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one is CCC#Cc1ccc2c(=O)[nH]nc(C)c2c1.
What is the InChIKey of 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one?
The InChIKey is AVKRWINCEJKQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-3-4-5-10-6-7-11-12(8-10)9(2)14-15-13(11)16/h6-8H,3H2,1-2H3,(H,15,16).
What are the key properties of 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one?
6-but-1-ynyl-4-methyl-2H-phthalazin-1-one has a molecular weight of 212.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-ynyl-4-methyl-2H-phthalazin-1-one is sourced from PubChem (CID 169220106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).