4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one

C10H12BrN3O2 — CID 3530334

IUPAC4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(CC(C)=O)c(=O)c1Br
InChIInChI=1S/C10H12BrN3O2/c1-3-4-12-8-5-13-14(6-7(2)15)10(16)9(8)11/h3,5,12H,1,4,6H2,2H3
InChIKeyJEAWMMAYNASACL-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.19
Rot. Bonds5

About 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one

4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one (PubChem CID 3530334) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one
PubChem CID3530334
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(CC(C)=O)c(=O)c1Br
InChIInChI=1S/C10H12BrN3O2/c1-3-4-12-8-5-13-14(6-7(2)15)10(16)9(8)11/h3,5,12H,1,4,6H2,2H3
InChIKeyJEAWMMAYNASACL-UHFFFAOYSA-N
XLogP1.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one (CID 3530334) is 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one is C=CCNc1cnn(CC(C)=O)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one?
The InChIKey is JEAWMMAYNASACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c1-3-4-12-8-5-13-14(6-7(2)15)10(16)9(8)11/h3,5,12H,1,4,6H2,2H3.
What are the key properties of 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one?
4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one has a molecular weight of 286.13 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-oxopropyl)-5-(prop-2-enylamino)pyridazin-3-one is sourced from PubChem (CID 3530334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).