(E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid

C8H8N2O3 — CID 66957777

IUPAC(E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid
SMILESCn1nccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C8H8N2O3/c1-10-8(13)6(4-5-9-10)2-3-7(11)12/h2-5H,1H3,(H,11,12)/b3-2+
InChIKeyKXLXOKSNXFMDRD-NSCUHMNNSA-N
MW180.16 g/mol
LogP-0.12
Rot. Bonds2

About (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid

(E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid (PubChem CID 66957777) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid
PubChem CID66957777
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name(E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid
SMILESCn1nccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C8H8N2O3/c1-10-8(13)6(4-5-9-10)2-3-7(11)12/h2-5H,1H3,(H,11,12)/b3-2+
InChIKeyKXLXOKSNXFMDRD-NSCUHMNNSA-N
XLogP-0.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.12
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-oxopyridazin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid (CID 66957777) is (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid is Cn1nccc(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid?
The InChIKey is KXLXOKSNXFMDRD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-10-8(13)6(4-5-9-10)2-3-7(11)12/h2-5H,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid?
(E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of -0.12, 2 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-oxopyridazin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 66957777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).