ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate

C15H17N3O4 — CID 59815231

IUPACethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate
SMILESC=CC(=O)OCCN(C#N)/C=C/C/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-14(19)22-10-9-18(12-17)8-6-5-7-13(11-16)15(20)21-4-2/h3,6-8H,1,4-5,9-10H2,2H3/b8-6+,13-7+
InChIKeySRLOQRLPYCRCIT-NQSFVOBFSA-N
MW303.32 g/mol
LogP1.42
Rot. Bonds9

About ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate

ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate (PubChem CID 59815231) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate
PubChem CID59815231
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate
SMILESC=CC(=O)OCCN(C#N)/C=C/C/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-14(19)22-10-9-18(12-17)8-6-5-7-13(11-16)15(20)21-4-2/h3,6-8H,1,4-5,9-10H2,2H3/b8-6+,13-7+
InChIKeySRLOQRLPYCRCIT-NQSFVOBFSA-N
XLogP1.42
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate with MolForge

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Related Compounds

ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate
CID 76628892
methyl 2-cyano-5-[methyl(2-prop-2-enoyloxyethyl)amino]penta-2,4-dienoate
CID 91281190
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
prop-2-enoyl 2-cyanopent-2-enoate
CID 175040176
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate
CID 89168332
2-[bis(methylamino)amino]ethyl prop-2-enoate
CID 150657470
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate?
The IUPAC name of ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate (CID 59815231) is ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate.
What is the SMILES notation for ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate?
The canonical SMILES for ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate is C=CC(=O)OCCN(C#N)/C=C/C/C=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate?
The InChIKey is SRLOQRLPYCRCIT-NQSFVOBFSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-14(19)22-10-9-18(12-17)8-6-5-7-13(11-16)15(20)21-4-2/h3,6-8H,1,4-5,9-10H2,2H3/b8-6+,13-7+.
What are the key properties of ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate?
ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate has a molecular weight of 303.32 g/mol, XLogP of 1.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5E)-2-cyano-6-[cyano(2-prop-2-enoyloxyethyl)amino]hexa-2,5-dienoate is sourced from PubChem (CID 59815231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).