ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate

C8H9N3O2 — CID 12531499

IUPACethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
SMILESCCOC(=O)C(NC)=C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-3-13-8(12)7(11-2)6(4-9)5-10/h11H,3H2,1-2H3
InChIKeyLPJQCOQDWUNYQY-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.07
Rot. Bonds3

About ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate

ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate (PubChem CID 12531499) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
PubChem CID12531499
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
SMILESCCOC(=O)C(NC)=C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-3-13-8(12)7(11-2)6(4-9)5-10/h11H,3H2,1-2H3
InChIKeyLPJQCOQDWUNYQY-UHFFFAOYSA-N
XLogP0.07
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate
CID 163674717
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl N-[1-cyano-2,2-bis(methylamino)ethenyl]carbamate
CID 2829864
CID 159370772
CID 159370772
CID 159853173
CID 159853173
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
CID 89294285
ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
CID 76566029

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate?
The IUPAC name of ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate (CID 12531499) is ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate?
The canonical SMILES for ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate is CCOC(=O)C(NC)=C(C#N)C#N.
What is the InChIKey of ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate?
The InChIKey is LPJQCOQDWUNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-3-13-8(12)7(11-2)6(4-9)5-10/h11H,3H2,1-2H3.
What are the key properties of ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate?
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate has a molecular weight of 179.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate is sourced from PubChem (CID 12531499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).