prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C15H13ClN2O3 — CID 70576979

IUPACprop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESC=CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C15H13ClN2O3/c1-3-8-21-15(20)14-13(19)9-10(2)18(17-14)12-6-4-11(16)5-7-12/h3-7,9H,1,8H2,2H3
InChIKeyNQHXPOLXCYXNLF-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.54
Rot. Bonds4

About prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 70576979) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID70576979
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Nameprop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESC=CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C15H13ClN2O3/c1-3-8-21-15(20)14-13(19)9-10(2)18(17-14)12-6-4-11(16)5-7-12/h3-7,9H,1,8H2,2H3
InChIKeyNQHXPOLXCYXNLF-UHFFFAOYSA-N
XLogP2.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.54
H-Bond Donors ≤ 50
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 prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 70576979) is prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is C=CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O.
What is the InChIKey of prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is NQHXPOLXCYXNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-3-8-21-15(20)14-13(19)9-10(2)18(17-14)12-6-4-11(16)5-7-12/h3-7,9H,1,8H2,2H3.
What are the key properties of prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 70576979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).