ethyl 3-bromo-2-hydroxyiminopropanoate

C5H8BrNO3 — CID 53428735

IUPACethyl 3-bromo-2-hydroxyiminopropanoate
SMILESCCOC(=O)C(CBr)=NO
InChIInChI=1S/C5H8BrNO3/c1-2-10-5(8)4(3-6)7-9/h9H,2-3H2,1H3
InChIKeyZKBUGUZPMZDNRT-UHFFFAOYSA-N
MW210.03 g/mol
LogP0.77
Rot. Bonds3

About ethyl 3-bromo-2-hydroxyiminopropanoate

ethyl 3-bromo-2-hydroxyiminopropanoate (PubChem CID 53428735) has the molecular formula C5H8BrNO3 and a molecular weight of 210.03 g/mol. Its IUPAC name is ethyl 3-bromo-2-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-hydroxyiminopropanoate
PubChem CID53428735
Molecular FormulaC5H8BrNO3
Molecular Weight210.03 g/mol
Exact Mass208.97
IUPAC Nameethyl 3-bromo-2-hydroxyiminopropanoate
SMILESCCOC(=O)C(CBr)=NO
InChIInChI=1S/C5H8BrNO3/c1-2-10-5(8)4(3-6)7-9/h9H,2-3H2,1H3
InChIKeyZKBUGUZPMZDNRT-UHFFFAOYSA-N
XLogP0.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.03
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Related Compounds

Ethyl 2-hydroxyiminopropionate
CID 9614318
Ethyl-2-hydroxyiminopropionate
CID 6399798
ethyl (2Z)-2-hydroxyiminopropanoate
CID 6405273
propanoic acid, 3-bromo-2-(hydroxyimino)-, ethyl ester, (2E)-
CID 11085069
Propanoic acid, 3-bromo-2-(hydroxyimino)-, ethyl ester
CID 11009179
Acetoneoxime acetate
CID 129689585
Methyl 3-bromo-2-(fluoromethoxyimino)propanoate
CID 88338608
ethyl (2E)-2-methoxyiminopropanoate
CID 10419315
Propanoic acid, 3-bromo-2-(methoxyimino)-, methyl ester
CID 14280214
ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate
CID 135073462
Propanoic acid, 3-bromo-2-(methoxyimino)-, ethyl ester
CID 13237073
methyl (2Z)-3-bromo-2-hydroxyiminopropanoate
CID 13948821

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-hydroxyiminopropanoate?
The IUPAC name of ethyl 3-bromo-2-hydroxyiminopropanoate (CID 53428735) is ethyl 3-bromo-2-hydroxyiminopropanoate.
What is the SMILES notation for ethyl 3-bromo-2-hydroxyiminopropanoate?
The canonical SMILES for ethyl 3-bromo-2-hydroxyiminopropanoate is CCOC(=O)C(CBr)=NO.
What is the InChIKey of ethyl 3-bromo-2-hydroxyiminopropanoate?
The InChIKey is ZKBUGUZPMZDNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO3/c1-2-10-5(8)4(3-6)7-9/h9H,2-3H2,1H3.
What are the key properties of ethyl 3-bromo-2-hydroxyiminopropanoate?
ethyl 3-bromo-2-hydroxyiminopropanoate has a molecular weight of 210.03 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-hydroxyiminopropanoate is sourced from PubChem (CID 53428735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).