ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate

C14H15N3O4 — CID 85439756

IUPACethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)C(C#N)=CNc1ccc(C(=O)OCC)cn1
InChIInChI=1S/C14H15N3O4/c1-3-20-13(18)10-5-6-12(16-8-10)17-9-11(7-15)14(19)21-4-2/h5-6,8-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyCENLHUJPEBEWOT-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.64
Rot. Bonds6

About ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate

ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate (PubChem CID 85439756) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
PubChem CID85439756
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)C(C#N)=CNc1ccc(C(=O)OCC)cn1
InChIInChI=1S/C14H15N3O4/c1-3-20-13(18)10-5-6-12(16-8-10)17-9-11(7-15)14(19)21-4-2/h5-6,8-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyCENLHUJPEBEWOT-UHFFFAOYSA-N
XLogP1.64
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl 4-[[(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824234
ethyl 2-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]pyridine-3-carboxylate
CID 134870264
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
CID 70591492
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate (CID 85439756) is ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate is CCOC(=O)C(C#N)=CNc1ccc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate?
The InChIKey is CENLHUJPEBEWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-20-13(18)10-5-6-12(16-8-10)17-9-11(7-15)14(19)21-4-2/h5-6,8-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate?
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 85439756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).