2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol

C13H25Br3Cl2O4 — CID 167572644

IUPAC2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol
SMILESCC(C)(C)O.CC(C)(C)OC(=O)CBr.ClCCl.O=C(Br)CBr
InChIInChI=1S/C6H11BrO2.C4H10O.C2H2Br2O.CH2Cl2/c1-6(2,3)9-5(8)4-7;1-4(2,3)5;3-1-2(4)5;2-1-3/h4H2,1-3H3;5H,1-3H3;1H2;1H2
InChIKeyGCNJWXPJLNBQHN-UHFFFAOYSA-N
MW555.96 g/mol
LogP5.22
Rot. Bonds2

About 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol

2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol (PubChem CID 167572644) has the molecular formula C13H25Br3Cl2O4 and a molecular weight of 555.96 g/mol. Its IUPAC name is 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol
PubChem CID167572644
Molecular FormulaC13H25Br3Cl2O4
Molecular Weight555.96 g/mol
Exact Mass551.87
IUPAC Name2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol
SMILESCC(C)(C)O.CC(C)(C)OC(=O)CBr.ClCCl.O=C(Br)CBr
InChIInChI=1S/C6H11BrO2.C4H10O.C2H2Br2O.CH2Cl2/c1-6(2,3)9-5(8)4-7;1-4(2,3)5;3-1-2(4)5;2-1-3/h4H2,1-3H3;5H,1-3H3;1H2;1H2
InChIKeyGCNJWXPJLNBQHN-UHFFFAOYSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.96
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol 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

2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
tert-butyl 2-(2-chloroethoxy)acetate
CID 12573419
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl propanoate;hydrobromide
CID 172778720
ditert-butyl pentanedioate
CID 3016405
tert-butyl 18-chlorooctadecanoate
CID 155896070
acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
CID 162179990
tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate
CID 160882921
tert-butyl 5-bromo-3,3-dimethylpentanoate
CID 167718322
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol
CID 159463812

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol?
The IUPAC name of 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol (CID 167572644) is 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol.
What is the SMILES notation for 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol?
The canonical SMILES for 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol is CC(C)(C)O.CC(C)(C)OC(=O)CBr.ClCCl.O=C(Br)CBr.
What is the InChIKey of 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol?
The InChIKey is GCNJWXPJLNBQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2.C4H10O.C2H2Br2O.CH2Cl2/c1-6(2,3)9-5(8)4-7;1-4(2,3)5;3-1-2(4)5;2-1-3/h4H2,1-3H3;5H,1-3H3;1H2;1H2.
What are the key properties of 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol?
2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol has a molecular weight of 555.96 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol is sourced from PubChem (CID 167572644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).