[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate

C16H11N3O3 — CID 2312658

IUPAC[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
SMILESN#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O
InChIInChI=1S/C16H11N3O3/c17-10-12(15(18)20)9-11-4-6-13(7-5-11)22-16(21)14-3-1-2-8-19-14/h1-9H,(H2,18,20)/b12-9+
InChIKeyVPLDARKGWVVURE-FMIVXFBMSA-N
MW293.28 g/mol
LogP1.69
Rot. Bonds4

About [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (PubChem CID 2312658) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
PubChem CID2312658
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
SMILESN#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O
InChIInChI=1S/C16H11N3O3/c17-10-12(15(18)20)9-11-4-6-13(7-5-11)22-16(21)14-3-1-2-8-19-14/h1-9H,(H2,18,20)/b12-9+
InChIKeyVPLDARKGWVVURE-FMIVXFBMSA-N
XLogP1.69
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (CID 2312658) is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate.
What is the SMILES notation for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The canonical SMILES for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate is N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O.
What is the InChIKey of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The InChIKey is VPLDARKGWVVURE-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-10-12(15(18)20)9-11-4-6-13(7-5-11)22-16(21)14-3-1-2-8-19-14/h1-9H,(H2,18,20)/b12-9+.
What are the key properties of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 2312658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).