1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate

C12H13NO5 — CID 159477778

IUPAC1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCC)C(=O)N1
InChIInChI=1S/C12H13NO5/c1-3-17-10(14)6-7-11(15)18-9-5-4-8(2)13-12(9)16/h5-7H,2-4H2,1H3,(H,13,16)/b7-6+
InChIKeyDLUWVYYEVCSPLR-VOTSOKGWSA-N
MW251.24 g/mol
LogP0.57
Rot. Bonds4

About 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate

1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (PubChem CID 159477778) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
PubChem CID159477778
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCC)C(=O)N1
InChIInChI=1S/C12H13NO5/c1-3-17-10(14)6-7-11(15)18-9-5-4-8(2)13-12(9)16/h5-7H,2-4H2,1H3,(H,13,16)/b7-6+
InChIKeyDLUWVYYEVCSPLR-VOTSOKGWSA-N
XLogP0.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.57
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 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (CID 159477778) is 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is C=C1CC=C(OC(=O)/C=C/C(=O)OCC)C(=O)N1.
What is the InChIKey of 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The InChIKey is DLUWVYYEVCSPLR-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-17-10(14)6-7-11(15)18-9-5-4-8(2)13-12(9)16/h5-7H,2-4H2,1H3,(H,13,16)/b7-6+.
What are the key properties of 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate has a molecular weight of 251.24 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is sourced from PubChem (CID 159477778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).