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

C15H14N2O4 — CID 105062028

IUPAC(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(=O)n(Cc2ccc(/C=C/C(=O)O)cc2)n1
InChIInChI=1S/C15H14N2O4/c1-21-13-7-8-14(18)17(16-13)10-12-4-2-11(3-5-12)6-9-15(19)20/h2-9H,10H2,1H3,(H,19,20)/b9-6+
InChIKeyIIWZQKCEBGLHBQ-RMKNXTFCSA-N
MW286.29 g/mol
LogP1.40
Rot. Bonds5

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

(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 105062028) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID105062028
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(=O)n(Cc2ccc(/C=C/C(=O)O)cc2)n1
InChIInChI=1S/C15H14N2O4/c1-21-13-7-8-14(18)17(16-13)10-12-4-2-11(3-5-12)6-9-15(19)20/h2-9H,10H2,1H3,(H,19,20)/b9-6+
InChIKeyIIWZQKCEBGLHBQ-RMKNXTFCSA-N
XLogP1.40
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.40
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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Related Compounds

(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
CID 105061529
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78918629
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
2-[(5-chloropyrazin-2-yl)methyl]-6-methoxypyridazin-3-one
CID 103054669
6-(3-methoxy-6-oxopyridazin-1-yl)hexanoic acid
CID 105061554
4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
CID 105062208
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
6-methoxy-2-(3-oxo-3-piperazin-1-ylpropyl)pyridazin-3-one
CID 105061828
(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 105062028) is (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid is COc1ccc(=O)n(Cc2ccc(/C=C/C(=O)O)cc2)n1.
What is the InChIKey of (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is IIWZQKCEBGLHBQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-21-13-7-8-14(18)17(16-13)10-12-4-2-11(3-5-12)6-9-15(19)20/h2-9H,10H2,1H3,(H,19,20)/b9-6+.
What are the key properties of (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 105062028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).