2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate

C13H14N2O4 — CID 89168313

IUPAC2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(/C=C/C=C(\C#N)C=O)C(C)=O
InChIInChI=1S/C13H14N2O4/c1-3-13(18)19-8-7-15(11(2)17)6-4-5-12(9-14)10-16/h3-6,10H,1,7-8H2,2H3/b6-4+,12-5+
InChIKeyGEQGHGVWEIHSJK-ZCGKFZJYSA-N
MW262.27 g/mol
LogP0.73
Rot. Bonds7

About 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate

2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate (PubChem CID 89168313) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate
PubChem CID89168313
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(/C=C/C=C(\C#N)C=O)C(C)=O
InChIInChI=1S/C13H14N2O4/c1-3-13(18)19-8-7-15(11(2)17)6-4-5-12(9-14)10-16/h3-6,10H,1,7-8H2,2H3/b6-4+,12-5+
InChIKeyGEQGHGVWEIHSJK-ZCGKFZJYSA-N
XLogP0.73
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate
CID 89168332
methyl 2-cyano-5-[methyl(2-prop-2-enoyloxyethyl)amino]penta-2,4-dienoate
CID 91281190
2-[bis(ethenyl)amino]ethyl prop-2-enoate
CID 87899384
2-[acetyl(propyl)amino]ethyl prop-2-enoate
CID 118477118
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate
CID 91508105
2-[bis(methylamino)amino]ethyl prop-2-enoate
CID 150657470
3-cyanatopropyl prop-2-enoate
CID 54399248
bromoethane;2-(dimethylamino)ethyl prop-2-enoate
CID 174957893
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate (CID 89168313) is 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate is C=CC(=O)OCCN(/C=C/C=C(\C#N)C=O)C(C)=O.
What is the InChIKey of 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate?
The InChIKey is GEQGHGVWEIHSJK-ZCGKFZJYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-13(18)19-8-7-15(11(2)17)6-4-5-12(9-14)10-16/h3-6,10H,1,7-8H2,2H3/b6-4+,12-5+.
What are the key properties of 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate?
2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate has a molecular weight of 262.27 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 89168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).