ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate

C8H12N2O2 — CID 2777141

IUPACethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6-10(2)3/h6H,4H2,1-3H3/b7-6+
InChIKeyRZEPXNTYHXGQOO-VOTSOKGWSA-N
MW168.20 g/mol
LogP0.52
Rot. Bonds3

About ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate

ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate (PubChem CID 2777141) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
PubChem CID2777141
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6-10(2)3/h6H,4H2,1-3H3/b7-6+
InChIKeyRZEPXNTYHXGQOO-VOTSOKGWSA-N
XLogP0.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.52
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate (CID 2777141) is ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(C#N)=C/N(C)C.
What is the InChIKey of ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate?
The InChIKey is RZEPXNTYHXGQOO-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6-10(2)3/h6H,4H2,1-3H3/b7-6+.
What are the key properties of ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate?
ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate has a molecular weight of 168.20 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 2777141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).