ethyl 3-amino-5-cyanopent-2-enoate

C8H12N2O2 — CID 86759162

IUPACethyl 3-amino-5-cyanopent-2-enoate
SMILESCCOC(=O)C=C(N)CCC#N
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)6-7(10)4-3-5-9/h6H,2-4,10H2,1H3
InChIKeyLAENHPGADIWRCP-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.70
Rot. Bonds4

About ethyl 3-amino-5-cyanopent-2-enoate

ethyl 3-amino-5-cyanopent-2-enoate (PubChem CID 86759162) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 3-amino-5-cyanopent-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-5-cyanopent-2-enoate
PubChem CID86759162
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 3-amino-5-cyanopent-2-enoate
SMILESCCOC(=O)C=C(N)CCC#N
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)6-7(10)4-3-5-9/h6H,2-4,10H2,1H3
InChIKeyLAENHPGADIWRCP-UHFFFAOYSA-N
XLogP0.70
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-aminohex-2-enoate
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ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate
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ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
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ethyl 3,4-diamino-4-oxobut-2-enoate
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ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate
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ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
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CID 170922879
ethyl 3-ethoxyhept-2-en-6-ynoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-cyanopent-2-enoate?
The IUPAC name of ethyl 3-amino-5-cyanopent-2-enoate (CID 86759162) is ethyl 3-amino-5-cyanopent-2-enoate.
What is the SMILES notation for ethyl 3-amino-5-cyanopent-2-enoate?
The canonical SMILES for ethyl 3-amino-5-cyanopent-2-enoate is CCOC(=O)C=C(N)CCC#N.
What is the InChIKey of ethyl 3-amino-5-cyanopent-2-enoate?
The InChIKey is LAENHPGADIWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-12-8(11)6-7(10)4-3-5-9/h6H,2-4,10H2,1H3.
What are the key properties of ethyl 3-amino-5-cyanopent-2-enoate?
ethyl 3-amino-5-cyanopent-2-enoate has a molecular weight of 168.20 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-cyanopent-2-enoate is sourced from PubChem (CID 86759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).