3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one

C15H15N3O2 — CID 58072222

IUPAC3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2ccccc2C)ccc1=O
InChIInChI=1S/C15H15N3O2/c1-11-5-3-4-6-12(11)18-10-8-14(20)15(17-18)13(19)7-9-16-2/h3-10,16H,1-2H3/b9-7+
InChIKeyDNXYJLSBSPFABF-VQHVLOKHSA-N
MW269.30 g/mol
LogP1.46
Rot. Bonds4

About 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one

3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one (PubChem CID 58072222) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one
PubChem CID58072222
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2ccccc2C)ccc1=O
InChIInChI=1S/C15H15N3O2/c1-11-5-3-4-6-12(11)18-10-8-14(20)15(17-18)13(19)7-9-16-2/h3-10,16H,1-2H3/b9-7+
InChIKeyDNXYJLSBSPFABF-VQHVLOKHSA-N
XLogP1.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one (CID 58072222) is 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one is CN/C=C/C(=O)c1nn(-c2ccccc2C)ccc1=O.
What is the InChIKey of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one?
The InChIKey is DNXYJLSBSPFABF-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-5-3-4-6-12(11)18-10-8-14(20)15(17-18)13(19)7-9-16-2/h3-10,16H,1-2H3/b9-7+.
What are the key properties of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one?
3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one has a molecular weight of 269.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 58072222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).