benzyl 2-hydroxyiminoacetate

C9H9NO3 — CID 139661183

IUPACbenzyl 2-hydroxyiminoacetate
SMILESO=C(C=NO)OCc1ccccc1
InChIInChI=1S/C9H9NO3/c11-9(6-10-12)13-7-8-4-2-1-3-5-8/h1-6,12H,7H2
InChIKeyWDANMHJYKHSJPP-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.19
Rot. Bonds3

About benzyl 2-hydroxyiminoacetate

benzyl 2-hydroxyiminoacetate (PubChem CID 139661183) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is benzyl 2-hydroxyiminoacetate.

Molecular Properties

Compound Namebenzyl 2-hydroxyiminoacetate
PubChem CID139661183
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namebenzyl 2-hydroxyiminoacetate
SMILESO=C(C=NO)OCc1ccccc1
InChIInChI=1S/C9H9NO3/c11-9(6-10-12)13-7-8-4-2-1-3-5-8/h1-6,12H,7H2
InChIKeyWDANMHJYKHSJPP-UHFFFAOYSA-N
XLogP1.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-hydroxyiminoacetate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
benzyl (E)-3-chlorobut-2-enoate
CID 122382753

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxyiminoacetate?
The IUPAC name of benzyl 2-hydroxyiminoacetate (CID 139661183) is benzyl 2-hydroxyiminoacetate.
What is the SMILES notation for benzyl 2-hydroxyiminoacetate?
The canonical SMILES for benzyl 2-hydroxyiminoacetate is O=C(C=NO)OCc1ccccc1.
What is the InChIKey of benzyl 2-hydroxyiminoacetate?
The InChIKey is WDANMHJYKHSJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(6-10-12)13-7-8-4-2-1-3-5-8/h1-6,12H,7H2.
What are the key properties of benzyl 2-hydroxyiminoacetate?
benzyl 2-hydroxyiminoacetate has a molecular weight of 179.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxyiminoacetate is sourced from PubChem (CID 139661183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).