3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

C15H14N2O4 — CID 76950781

IUPAC3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCn2ncccc2=O)cc1
InChIInChI=1S/C15H14N2O4/c18-14-2-1-9-16-17(14)10-11-21-13-6-3-12(4-7-13)5-8-15(19)20/h1-9H,10-11H2,(H,19,20)
InChIKeyNSTUQRFPZHBEJB-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.42
Rot. Bonds6

About 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76950781) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76950781
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCn2ncccc2=O)cc1
InChIInChI=1S/C15H14N2O4/c18-14-2-1-9-16-17(14)10-11-21-13-6-3-12(4-7-13)5-8-15(19)20/h1-9H,10-11H2,(H,19,20)
InChIKeyNSTUQRFPZHBEJB-UHFFFAOYSA-N
XLogP1.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
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 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 76950781) is 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCn2ncccc2=O)cc1.
What is the InChIKey of 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is NSTUQRFPZHBEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-14-2-1-9-16-17(14)10-11-21-13-6-3-12(4-7-13)5-8-15(19)20/h1-9H,10-11H2,(H,19,20).
What are the key properties of 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76950781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).