ethyl (2Z)-3-bromo-2-methoxyiminopropanoate

C6H10BrNO3 — CID 13237073

IUPACethyl (2Z)-3-bromo-2-methoxyiminopropanoate
SMILESCCOC(=O)/C(CBr)=N/OC
InChIInChI=1S/C6H10BrNO3/c1-3-11-6(9)5(4-7)8-10-2/h3-4H2,1-2H3/b8-5+
InChIKeyHKKNVZIWTKMDLH-VMPITWQZSA-N
MW224.05 g/mol
LogP0.95
Rot. Bonds4

About ethyl (2Z)-3-bromo-2-methoxyiminopropanoate

ethyl (2Z)-3-bromo-2-methoxyiminopropanoate (PubChem CID 13237073) has the molecular formula C6H10BrNO3 and a molecular weight of 224.05 g/mol. Its IUPAC name is ethyl (2Z)-3-bromo-2-methoxyiminopropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-bromo-2-methoxyiminopropanoate
PubChem CID13237073
Molecular FormulaC6H10BrNO3
Molecular Weight224.05 g/mol
Exact Mass222.98
IUPAC Nameethyl (2Z)-3-bromo-2-methoxyiminopropanoate
SMILESCCOC(=O)/C(CBr)=N/OC
InChIInChI=1S/C6H10BrNO3/c1-3-11-6(9)5(4-7)8-10-2/h3-4H2,1-2H3/b8-5+
InChIKeyHKKNVZIWTKMDLH-VMPITWQZSA-N
XLogP0.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 50.95
H-Bond Donors ≤ 50
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': '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
Ethyl 3-bromo-2-(hydroxyimino)propanoate
CID 53428735
Methyl 3-bromo-2-(fluoromethoxyimino)propanoate
CID 88338608
ethyl (2E)-2-methoxyiminopropanoate
CID 10419315
Propanoic acid, 3-bromo-2-(methoxyimino)-, methyl ester
CID 14280214
methyl (2Z)-3-bromo-2-hydroxyiminopropanoate
CID 13948821
ethyl (2E)-2-[(acetyloxy)imino]propanoate
CID 21023714
Methyl 3-bromo-2-(methoxyimino)propanoate
CID 53692745

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate?
The IUPAC name of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate (CID 13237073) is ethyl (2Z)-3-bromo-2-methoxyiminopropanoate.
What is the SMILES notation for ethyl (2Z)-3-bromo-2-methoxyiminopropanoate?
The canonical SMILES for ethyl (2Z)-3-bromo-2-methoxyiminopropanoate is CCOC(=O)/C(CBr)=N/OC.
What is the InChIKey of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate?
The InChIKey is HKKNVZIWTKMDLH-VMPITWQZSA-N. The full InChI is InChI=1S/C6H10BrNO3/c1-3-11-6(9)5(4-7)8-10-2/h3-4H2,1-2H3/b8-5+.
What are the key properties of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate?
ethyl (2Z)-3-bromo-2-methoxyiminopropanoate has a molecular weight of 224.05 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-bromo-2-methoxyiminopropanoate is sourced from PubChem (CID 13237073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).