(E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid

C10H9NO5 — CID 159477776

IUPAC(E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)O)C(=O)N1
InChIInChI=1S/C10H9NO5/c1-6-2-3-7(10(15)11-6)16-9(14)5-4-8(12)13/h3-5H,1-2H2,(H,11,15)(H,12,13)/b5-4+
InChIKeyZYHYEQRGTYXHNA-SNAWJCMRSA-N
MW223.18 g/mol
LogP0.09
Rot. Bonds3

About (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid

(E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid (PubChem CID 159477776) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid
PubChem CID159477776
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name(E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)O)C(=O)N1
InChIInChI=1S/C10H9NO5/c1-6-2-3-7(10(15)11-6)16-9(14)5-4-8(12)13/h3-5H,1-2H2,(H,11,15)(H,12,13)/b5-4+
InChIKeyZYHYEQRGTYXHNA-SNAWJCMRSA-N
XLogP0.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 50.09
H-Bond Donors ≤ 52
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)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid (CID 159477776) is (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid is C=C1CC=C(OC(=O)/C=C/C(=O)O)C(=O)N1.
What is the InChIKey of (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid?
The InChIKey is ZYHYEQRGTYXHNA-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H9NO5/c1-6-2-3-7(10(15)11-6)16-9(14)5-4-8(12)13/h3-5H,1-2H2,(H,11,15)(H,12,13)/b5-4+.
What are the key properties of (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid?
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid has a molecular weight of 223.18 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methylidene-6-oxo-3H-pyridin-5-yl)oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 159477776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).