(E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid

C11H14N2O3 — CID 82443182

IUPAC(E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid
SMILESCC(C)c1cc(/C=C/C(=O)O)c(=O)n(C)n1
InChIInChI=1S/C11H14N2O3/c1-7(2)9-6-8(4-5-10(14)15)11(16)13(3)12-9/h4-7H,1-3H3,(H,14,15)/b5-4+
InChIKeyQYSSBPBXTUXVSH-SNAWJCMRSA-N
MW222.24 g/mol
LogP1.00
Rot. Bonds3

About (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid

(E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid (PubChem CID 82443182) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid
PubChem CID82443182
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid
SMILESCC(C)c1cc(/C=C/C(=O)O)c(=O)n(C)n1
InChIInChI=1S/C11H14N2O3/c1-7(2)9-6-8(4-5-10(14)15)11(16)13(3)12-9/h4-7H,1-3H3,(H,14,15)/b5-4+
InChIKeyQYSSBPBXTUXVSH-SNAWJCMRSA-N
XLogP1.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid (CID 82443182) is (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid is CC(C)c1cc(/C=C/C(=O)O)c(=O)n(C)n1.
What is the InChIKey of (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid?
The InChIKey is QYSSBPBXTUXVSH-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(2)9-6-8(4-5-10(14)15)11(16)13(3)12-9/h4-7H,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid?
(E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 82443182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).