(E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid

C9H10N2O3 — CID 82442691

IUPAC(E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(=O)n(C)n1
InChIInChI=1S/C9H10N2O3/c1-6-5-7(3-4-8(12)13)9(14)11(2)10-6/h3-5H,1-2H3,(H,12,13)/b4-3+
InChIKeyYXGFVMQOBSRWAW-ONEGZZNKSA-N
MW194.19 g/mol
LogP0.19
Rot. Bonds2

About (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid

(E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid (PubChem CID 82442691) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid
PubChem CID82442691
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name(E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(=O)n(C)n1
InChIInChI=1S/C9H10N2O3/c1-6-5-7(3-4-8(12)13)9(14)11(2)10-6/h3-5H,1-2H3,(H,12,13)/b4-3+
InChIKeyYXGFVMQOBSRWAW-ONEGZZNKSA-N
XLogP0.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.19
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-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid (CID 82442691) is (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c(=O)n(C)n1.
What is the InChIKey of (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid?
The InChIKey is YXGFVMQOBSRWAW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-6-5-7(3-4-8(12)13)9(14)11(2)10-6/h3-5H,1-2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid?
(E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 82442691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).