ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate

C8H12N2O3 — CID 6399056

IUPACethyl (2Z)-5-cyano-2-hydroxyiminopentanoate
SMILESCCOC(=O)/C(CCCC#N)=N\O
InChIInChI=1S/C8H12N2O3/c1-2-13-8(11)7(10-12)5-3-4-6-9/h12H,2-5H2,1H3/b10-7-
InChIKeyJRPBGKUSZOBYTA-YFHOEESVSA-N
MW184.19 g/mol
LogP1.07
Rot. Bonds5

About ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate

ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate (PubChem CID 6399056) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate.

Molecular Properties

Compound Nameethyl (2Z)-5-cyano-2-hydroxyiminopentanoate
PubChem CID6399056
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl (2Z)-5-cyano-2-hydroxyiminopentanoate
SMILESCCOC(=O)/C(CCCC#N)=N\O
InChIInChI=1S/C8H12N2O3/c1-2-13-8(11)7(10-12)5-3-4-6-9/h12H,2-5H2,1H3/b10-7-
InChIKeyJRPBGKUSZOBYTA-YFHOEESVSA-N
XLogP1.07
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
The IUPAC name of ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate (CID 6399056) is ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate.
What is the SMILES notation for ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
The canonical SMILES for ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate is CCOC(=O)/C(CCCC#N)=N\O.
What is the InChIKey of ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
The InChIKey is JRPBGKUSZOBYTA-YFHOEESVSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-13-8(11)7(10-12)5-3-4-6-9/h12H,2-5H2,1H3/b10-7-.
What are the key properties of ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate has a molecular weight of 184.19 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate is sourced from PubChem (CID 6399056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).