1-hydroxyethyl 2-bromoacetate

C4H7BrO3 — CID 139604093

IUPAC1-hydroxyethyl 2-bromoacetate
SMILESCC(O)OC(=O)CBr
InChIInChI=1S/C4H7BrO3/c1-3(6)8-4(7)2-5/h3,6H,2H2,1H3
InChIKeyDTQINCRUGJKQEK-UHFFFAOYSA-N
MW183.00 g/mol
LogP0.26
Rot. Bonds2

About 1-hydroxyethyl 2-bromoacetate

1-hydroxyethyl 2-bromoacetate (PubChem CID 139604093) has the molecular formula C4H7BrO3 and a molecular weight of 183.00 g/mol. Its IUPAC name is 1-hydroxyethyl 2-bromoacetate.

Molecular Properties

Compound Name1-hydroxyethyl 2-bromoacetate
PubChem CID139604093
Molecular FormulaC4H7BrO3
Molecular Weight183.00 g/mol
Exact Mass181.96
IUPAC Name1-hydroxyethyl 2-bromoacetate
SMILESCC(O)OC(=O)CBr
InChIInChI=1S/C4H7BrO3/c1-3(6)8-4(7)2-5/h3,6H,2H2,1H3
InChIKeyDTQINCRUGJKQEK-UHFFFAOYSA-N
XLogP0.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.00
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
1-hydroxybut-2-enyl 2-bromoacetate
CID 173131800
pentadecan-2-yl 2-bromoacetate
CID 536336
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
methyl 2-bromoacetate
CID 10487067
3-nitropentan-2-yl 2-bromoacetate
CID 154282628
1-hydroxyethyl (Z)-hept-5-enoate
CID 142426639
1-hydroxyethyl 4-methyl-2-methylidenepentanoate
CID 175422491
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
1-O-ethyl 4-O-(1-hydroxyethyl) 2-ethylbutanedioate
CID 87656388
1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-bromoacetate?
The IUPAC name of 1-hydroxyethyl 2-bromoacetate (CID 139604093) is 1-hydroxyethyl 2-bromoacetate.
What is the SMILES notation for 1-hydroxyethyl 2-bromoacetate?
The canonical SMILES for 1-hydroxyethyl 2-bromoacetate is CC(O)OC(=O)CBr.
What is the InChIKey of 1-hydroxyethyl 2-bromoacetate?
The InChIKey is DTQINCRUGJKQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO3/c1-3(6)8-4(7)2-5/h3,6H,2H2,1H3.
What are the key properties of 1-hydroxyethyl 2-bromoacetate?
1-hydroxyethyl 2-bromoacetate has a molecular weight of 183.00 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-bromoacetate is sourced from PubChem (CID 139604093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).