methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate

C15H13N3O3 — CID 162522117

IUPACmethyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate
SMILESC=CC(=O)Nc1cc(-c2ccnnc2)ccc1C(=O)OC
InChIInChI=1S/C15H13N3O3/c1-3-14(19)18-13-8-10(11-6-7-16-17-9-11)4-5-12(13)15(20)21-2/h3-9H,1H2,2H3,(H,18,19)
InChIKeyANFBYBFFZMQVHO-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate

methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate (PubChem CID 162522117) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate
PubChem CID162522117
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate
SMILESC=CC(=O)Nc1cc(-c2ccnnc2)ccc1C(=O)OC
InChIInChI=1S/C15H13N3O3/c1-3-14(19)18-13-8-10(11-6-7-16-17-9-11)4-5-12(13)15(20)21-2/h3-9H,1H2,2H3,(H,18,19)
InChIKeyANFBYBFFZMQVHO-UHFFFAOYSA-N
XLogP2.05
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate?
The IUPAC name of methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate (CID 162522117) is methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate.
What is the SMILES notation for methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate?
The canonical SMILES for methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate is C=CC(=O)Nc1cc(-c2ccnnc2)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate?
The InChIKey is ANFBYBFFZMQVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-3-14(19)18-13-8-10(11-6-7-16-17-9-11)4-5-12(13)15(20)21-2/h3-9H,1H2,2H3,(H,18,19).
What are the key properties of methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate?
methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate has a molecular weight of 283.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate is sourced from PubChem (CID 162522117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).