2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate

C12H16N2O2 — CID 89168332

IUPAC2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)/C=C/C=C(/C)C#N
InChIInChI=1S/C12H16N2O2/c1-4-12(15)16-9-8-14(3)7-5-6-11(2)10-13/h4-7H,1,8-9H2,2-3H3/b7-5+,11-6-
InChIKeyXFQKCOSQTCWIIJ-WXLRGLDMSA-N
MW220.27 g/mol
LogP1.63
Rot. Bonds6

About 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate

2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate (PubChem CID 89168332) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate
PubChem CID89168332
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)/C=C/C=C(/C)C#N
InChIInChI=1S/C12H16N2O2/c1-4-12(15)16-9-8-14(3)7-5-6-11(2)10-13/h4-7H,1,8-9H2,2-3H3/b7-5+,11-6-
InChIKeyXFQKCOSQTCWIIJ-WXLRGLDMSA-N
XLogP1.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-5-[methyl(2-prop-2-enoyloxyethyl)amino]penta-2,4-dienoate
CID 91281190
2-[4,4-bis(methylsulfonyl)buta-1,3-dienyl-methylamino]ethyl prop-2-enoate
CID 91508105
2-[acetyl-[(1E,3E)-4-cyano-5-oxopenta-1,3-dienyl]amino]ethyl prop-2-enoate
CID 89168313
bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate
CID 89309917
2-[bis(ethenyl)amino]ethyl prop-2-enoate
CID 87899384
bromoethane;2-(dimethylamino)ethyl prop-2-enoate
CID 174957893
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
2-[bis(methylamino)amino]ethyl prop-2-enoate
CID 150657470
CID 174984966
CID 174984966
2-[acetyl(propyl)amino]ethyl prop-2-enoate
CID 118477118
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine;hydroiodide
CID 175248115

Frequently Asked Questions

What is the IUPAC name of 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate (CID 89168332) is 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)/C=C/C=C(/C)C#N.
What is the InChIKey of 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate?
The InChIKey is XFQKCOSQTCWIIJ-WXLRGLDMSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-4-12(15)16-9-8-14(3)7-5-6-11(2)10-13/h4-7H,1,8-9H2,2-3H3/b7-5+,11-6-.
What are the key properties of 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate?
2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E,3Z)-4-cyanopenta-1,3-dienyl]-methylamino]ethyl prop-2-enoate is sourced from PubChem (CID 89168332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).