ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate

C12H18N2O2 — CID 75266542

IUPACethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNC1CCCCC1
InChIInChI=1S/C12H18N2O2/c1-2-16-12(15)10(8-13)9-14-11-6-4-3-5-7-11/h9,11,14H,2-7H2,1H3
InChIKeyLUSCIQKIFIRFRF-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.88
Rot. Bonds4

About ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate

ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate (PubChem CID 75266542) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
PubChem CID75266542
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNC1CCCCC1
InChIInChI=1S/C12H18N2O2/c1-2-16-12(15)10(8-13)9-14-11-6-4-3-5-7-11/h9,11,14H,2-7H2,1H3
InChIKeyLUSCIQKIFIRFRF-UHFFFAOYSA-N
XLogP1.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate (CID 75266542) is ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate is CCOC(=O)C(C#N)=CNC1CCCCC1.
What is the InChIKey of ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate?
The InChIKey is LUSCIQKIFIRFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-16-12(15)10(8-13)9-14-11-6-4-3-5-7-11/h9,11,14H,2-7H2,1H3.
What are the key properties of ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate?
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate is sourced from PubChem (CID 75266542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).