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

C11H11NO5 — CID 159309852

IUPAC(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
SMILESC=C1CC(COC(=O)/C=C/C(=O)O)=CC(=O)N1
InChIInChI=1S/C11H11NO5/c1-7-4-8(5-9(13)12-7)6-17-11(16)3-2-10(14)15/h2-3,5H,1,4,6H2,(H,12,13)(H,14,15)/b3-2+
InChIKeyGJLIUGKDQDXQNX-NSCUHMNNSA-N
MW237.21 g/mol
LogP0.13
Rot. Bonds4

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

(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 159309852) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
PubChem CID159309852
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
SMILESC=C1CC(COC(=O)/C=C/C(=O)O)=CC(=O)N1
InChIInChI=1S/C11H11NO5/c1-7-4-8(5-9(13)12-7)6-17-11(16)3-2-10(14)15/h2-3,5H,1,4,6H2,(H,12,13)(H,14,15)/b3-2+
InChIKeyGJLIUGKDQDXQNX-NSCUHMNNSA-N
XLogP0.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid
CID 159804375
4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate
CID 162030805
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
CID 122443719
(E)-4-ethoxy-4-oxobut-2-enoic acid;rutherfordium
CID 59879586
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122463754
4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate
CID 122463751
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122606168
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid (CID 159309852) is (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid is C=C1CC(COC(=O)/C=C/C(=O)O)=CC(=O)N1.
What is the InChIKey of (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is GJLIUGKDQDXQNX-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7-4-8(5-9(13)12-7)6-17-11(16)3-2-10(14)15/h2-3,5H,1,4,6H2,(H,12,13)(H,14,15)/b3-2+.
What are the key properties of (E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.13, 4 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-4-yl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 159309852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).