4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one

C16H14N2O2 — CID 88663927

IUPAC4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one
SMILESC#CCOc1cccc(/C=C/c2n[nH]c(=O)cc2C)c1
InChIInChI=1S/C16H14N2O2/c1-3-9-20-14-6-4-5-13(11-14)7-8-15-12(2)10-16(19)18-17-15/h1,4-8,10-11H,9H2,2H3,(H,18,19)/b8-7+
InChIKeyUDHWYCIGRRRWCE-BQYQJAHWSA-N
MW266.30 g/mol
LogP2.26
Rot. Bonds4

About 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one

4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 88663927) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID88663927
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one
SMILESC#CCOc1cccc(/C=C/c2n[nH]c(=O)cc2C)c1
InChIInChI=1S/C16H14N2O2/c1-3-9-20-14-6-4-5-13(11-14)7-8-15-12(2)10-16(19)18-17-15/h1,4-8,10-11H,9H2,2H3,(H,18,19)/b8-7+
InChIKeyUDHWYCIGRRRWCE-BQYQJAHWSA-N
XLogP2.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one (CID 88663927) is 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one is C#CCOc1cccc(/C=C/c2n[nH]c(=O)cc2C)c1.
What is the InChIKey of 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is UDHWYCIGRRRWCE-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-3-9-20-14-6-4-5-13(11-14)7-8-15-12(2)10-16(19)18-17-15/h1,4-8,10-11H,9H2,2H3,(H,18,19)/b8-7+.
What are the key properties of 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one?
4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 266.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 88663927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).