ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate

C16H12N4O3 — CID 15828500

IUPACethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(C#N)c2ccccn2c1=O
InChIInChI=1S/C16H12N4O3/c1-2-23-16(22)12(9-18)10-19-13-7-11(8-17)14-5-3-4-6-20(14)15(13)21/h3-7,10,19H,2H2,1H3/b12-10+
InChIKeyFLVPFSMVHMUXGL-ZRDIBKRKSA-N
MW308.30 g/mol
LogP1.55
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate (PubChem CID 15828500) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate
PubChem CID15828500
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Nameethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(C#N)c2ccccn2c1=O
InChIInChI=1S/C16H12N4O3/c1-2-23-16(22)12(9-18)10-19-13-7-11(8-17)14-5-3-4-6-20(14)15(13)21/h3-7,10,19H,2H2,1H3/b12-10+
InChIKeyFLVPFSMVHMUXGL-ZRDIBKRKSA-N
XLogP1.55
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.55
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'}

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Related Compounds

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CID 4652314
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CID 17154962
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
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ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate
CID 71325396
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate (CID 15828500) is ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(C#N)c2ccccn2c1=O.
What is the InChIKey of ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate?
The InChIKey is FLVPFSMVHMUXGL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-2-23-16(22)12(9-18)10-19-13-7-11(8-17)14-5-3-4-6-20(14)15(13)21/h3-7,10,19H,2H2,1H3/b12-10+.
What are the key properties of ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate has a molecular weight of 308.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 15828500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).