ethyl 3-amino-2-cyanoprop-2-enoate

C6H8N2O2 — CID 3614309

IUPACethyl 3-amino-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CN
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3H,2,7H2,1H3
InChIKeyLJFFRQTXGJMKDQ-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.08
Rot. Bonds2

About ethyl 3-amino-2-cyanoprop-2-enoate

ethyl 3-amino-2-cyanoprop-2-enoate (PubChem CID 3614309) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethyl 3-amino-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-cyanoprop-2-enoate
PubChem CID3614309
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameethyl 3-amino-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CN
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3H,2,7H2,1H3
InChIKeyLJFFRQTXGJMKDQ-UHFFFAOYSA-N
XLogP-0.08
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.08
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 3-amino-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-amino-2-cyanoprop-2-enoate (CID 3614309) is ethyl 3-amino-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-amino-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CN.
What is the InChIKey of ethyl 3-amino-2-cyanoprop-2-enoate?
The InChIKey is LJFFRQTXGJMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3H,2,7H2,1H3.
What are the key properties of ethyl 3-amino-2-cyanoprop-2-enoate?
ethyl 3-amino-2-cyanoprop-2-enoate has a molecular weight of 140.14 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-cyanoprop-2-enoate is sourced from PubChem (CID 3614309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).