3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile

C18H13N3O2 — CID 3941715

IUPAC3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H13N3O2/c1-23-14-8-6-12(7-9-14)10-13(11-19)17-15-4-2-3-5-16(15)18(22)21-20-17/h2-10H,1H3,(H,21,22)
InChIKeyCQVKCLMFGWZLBU-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.00
Rot. Bonds3

About 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile

3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile (PubChem CID 3941715) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile
PubChem CID3941715
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H13N3O2/c1-23-14-8-6-12(7-9-14)10-13(11-19)17-15-4-2-3-5-16(15)18(22)21-20-17/h2-10H,1H3,(H,21,22)
InChIKeyCQVKCLMFGWZLBU-UHFFFAOYSA-N
XLogP3.00
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile (CID 3941715) is 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile?
The InChIKey is CQVKCLMFGWZLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-23-14-8-6-12(7-9-14)10-13(11-19)17-15-4-2-3-5-16(15)18(22)21-20-17/h2-10H,1H3,(H,21,22).
What are the key properties of 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile?
3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile has a molecular weight of 303.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 3941715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).