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

C14H12ClN3O2 — CID 58072484

IUPAC1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C14H12ClN3O2/c1-16-8-6-12(19)14-13(20)7-9-18(17-14)11-4-2-10(15)3-5-11/h2-9,16H,1H3/b8-6+
InChIKeyIEEYIIKZMJMKOF-SOFGYWHQSA-N
MW289.72 g/mol
LogP1.80
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one (PubChem CID 58072484) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one
PubChem CID58072484
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C14H12ClN3O2/c1-16-8-6-12(19)14-13(20)7-9-18(17-14)11-4-2-10(15)3-5-11/h2-9,16H,1H3/b8-6+
InChIKeyIEEYIIKZMJMKOF-SOFGYWHQSA-N
XLogP1.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.80
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 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one (CID 58072484) is 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one is CN/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The InChIKey is IEEYIIKZMJMKOF-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-16-8-6-12(19)14-13(20)7-9-18(17-14)11-4-2-10(15)3-5-11/h2-9,16H,1H3/b8-6+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one has a molecular weight of 289.72 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one is sourced from PubChem (CID 58072484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).