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

C13H14N2O3 — CID 6399070

IUPACbenzyl (2Z)-5-cyano-2-hydroxyiminopentanoate
SMILESN#CCCC/C(=N/O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O3/c14-9-5-4-8-12(15-17)13(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,17H,4-5,8,10H2/b15-12-
InChIKeyFLXVDHAITYCIPW-QINSGFPZSA-N
MW246.27 g/mol
LogP2.25
Rot. Bonds6

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

benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate (PubChem CID 6399070) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate.

Molecular Properties

Compound Namebenzyl (2Z)-5-cyano-2-hydroxyiminopentanoate
PubChem CID6399070
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namebenzyl (2Z)-5-cyano-2-hydroxyiminopentanoate
SMILESN#CCCC/C(=N/O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O3/c14-9-5-4-8-12(15-17)13(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,17H,4-5,8,10H2/b15-12-
InChIKeyFLXVDHAITYCIPW-QINSGFPZSA-N
XLogP2.25
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
The IUPAC name of benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate (CID 6399070) is benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate.
What is the SMILES notation for benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
The canonical SMILES for benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate is N#CCCC/C(=N/O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
The InChIKey is FLXVDHAITYCIPW-QINSGFPZSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-9-5-4-8-12(15-17)13(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,17H,4-5,8,10H2/b15-12-.
What are the key properties of benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate?
benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate has a molecular weight of 246.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2Z)-5-cyano-2-hydroxyiminopentanoate is sourced from PubChem (CID 6399070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).