ethyl 5-cyano-3-iminopentanoate

C8H12N2O2 — CID 91453303

IUPACethyl 5-cyano-3-iminopentanoate
SMILES[H]/N=C(\CCC#N)CC(=O)OCC
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)6-7(10)4-3-5-9/h10H,2-4,6H2,1H3/b10-7+
InChIKeyUEKPJILAPPJOSC-JXMROGBWSA-N
MW168.20 g/mol
LogP1.26
Rot. Bonds5

About ethyl 5-cyano-3-iminopentanoate

ethyl 5-cyano-3-iminopentanoate (PubChem CID 91453303) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 5-cyano-3-iminopentanoate.

Molecular Properties

Compound Nameethyl 5-cyano-3-iminopentanoate
PubChem CID91453303
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 5-cyano-3-iminopentanoate
SMILES[H]/N=C(\CCC#N)CC(=O)OCC
InChIInChI=1S/C8H12N2O2/c1-2-12-8(11)6-7(10)4-3-5-9/h10H,2-4,6H2,1H3/b10-7+
InChIKeyUEKPJILAPPJOSC-JXMROGBWSA-N
XLogP1.26
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-iminopentanoate?
The IUPAC name of ethyl 5-cyano-3-iminopentanoate (CID 91453303) is ethyl 5-cyano-3-iminopentanoate.
What is the SMILES notation for ethyl 5-cyano-3-iminopentanoate?
The canonical SMILES for ethyl 5-cyano-3-iminopentanoate is [H]/N=C(\CCC#N)CC(=O)OCC.
What is the InChIKey of ethyl 5-cyano-3-iminopentanoate?
The InChIKey is UEKPJILAPPJOSC-JXMROGBWSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-12-8(11)6-7(10)4-3-5-9/h10H,2-4,6H2,1H3/b10-7+.
What are the key properties of ethyl 5-cyano-3-iminopentanoate?
ethyl 5-cyano-3-iminopentanoate has a molecular weight of 168.20 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-iminopentanoate is sourced from PubChem (CID 91453303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).