1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one

C14H16N2O — CID 53323344

IUPAC1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1N=Cc2ccccc2C1CCC
InChIInChI=1S/C14H16N2O/c1-3-7-13-12-9-6-5-8-11(12)10-15-16(13)14(17)4-2/h4-6,8-10,13H,2-3,7H2,1H3
InChIKeyVNDLFLVGQDYAQO-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.89
Rot. Bonds3

About 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one

1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (PubChem CID 53323344) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
PubChem CID53323344
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1N=Cc2ccccc2C1CCC
InChIInChI=1S/C14H16N2O/c1-3-7-13-12-9-6-5-8-11(12)10-15-16(13)14(17)4-2/h4-6,8-10,13H,2-3,7H2,1H3
InChIKeyVNDLFLVGQDYAQO-UHFFFAOYSA-N
XLogP2.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (CID 53323344) is 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is C=CC(=O)N1N=Cc2ccccc2C1CCC.
What is the InChIKey of 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The InChIKey is VNDLFLVGQDYAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-7-13-12-9-6-5-8-11(12)10-15-16(13)14(17)4-2/h4-6,8-10,13H,2-3,7H2,1H3.
What are the key properties of 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 53323344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).