tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate

C12H16N2O3 — CID 77410589

IUPACtert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate
SMILESCn1nccc(C=CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-10(15)6-5-9-7-8-13-14(4)11(9)16/h5-8H,1-4H3
InChIKeyOKWCJJXRIDXYQE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.14
Rot. Bonds2

About tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate

tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate (PubChem CID 77410589) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate
PubChem CID77410589
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate
SMILESCn1nccc(C=CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-10(15)6-5-9-7-8-13-14(4)11(9)16/h5-8H,1-4H3
InChIKeyOKWCJJXRIDXYQE-UHFFFAOYSA-N
XLogP1.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
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 tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate (CID 77410589) is tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate is Cn1nccc(C=CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate?
The InChIKey is OKWCJJXRIDXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)17-10(15)6-5-9-7-8-13-14(4)11(9)16/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate?
tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 77410589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).