dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate

C16H17NO5 — CID 177243949

IUPACdimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate
SMILESC=C(CC/C(=C\C(=O)c1ccccn1)C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17NO5/c1-11(15(19)21-2)7-8-12(16(20)22-3)10-14(18)13-6-4-5-9-17-13/h4-6,9-10H,1,7-8H2,2-3H3/b12-10+
InChIKeyLQHOBGIWMUKMKI-ZRDIBKRKSA-N
MW303.31 g/mol
LogP1.87
Rot. Bonds7

About dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate

dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate (PubChem CID 177243949) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate.

Molecular Properties

Compound Namedimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate
PubChem CID177243949
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namedimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate
SMILESC=C(CC/C(=C\C(=O)c1ccccn1)C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17NO5/c1-11(15(19)21-2)7-8-12(16(20)22-3)10-14(18)13-6-4-5-9-17-13/h4-6,9-10H,1,7-8H2,2-3H3/b12-10+
InChIKeyLQHOBGIWMUKMKI-ZRDIBKRKSA-N
XLogP1.87
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate?
The IUPAC name of dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate (CID 177243949) is dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate.
What is the SMILES notation for dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate?
The canonical SMILES for dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate is C=C(CC/C(=C\C(=O)c1ccccn1)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate?
The InChIKey is LQHOBGIWMUKMKI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H17NO5/c1-11(15(19)21-2)7-8-12(16(20)22-3)10-14(18)13-6-4-5-9-17-13/h4-6,9-10H,1,7-8H2,2-3H3/b12-10+.
What are the key properties of dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate?
dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate has a molecular weight of 303.31 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5E)-2-methylidene-5-(2-oxo-2-pyridin-2-ylethylidene)hexanedioate is sourced from PubChem (CID 177243949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).