(2-methyl-2-nitropropyl) 2-bromoacetate

C6H10BrNO4 — CID 154217434

IUPAC(2-methyl-2-nitropropyl) 2-bromoacetate
SMILESCC(C)(COC(=O)CBr)[N+](=O)[O-]
InChIInChI=1S/C6H10BrNO4/c1-6(2,8(10)11)4-12-5(9)3-7/h3-4H2,1-2H3
InChIKeyJATYAEOCQMFEEY-UHFFFAOYSA-N
MW240.05 g/mol
LogP0.98
Rot. Bonds4

About (2-methyl-2-nitropropyl) 2-bromoacetate

(2-methyl-2-nitropropyl) 2-bromoacetate (PubChem CID 154217434) has the molecular formula C6H10BrNO4 and a molecular weight of 240.05 g/mol. Its IUPAC name is (2-methyl-2-nitropropyl) 2-bromoacetate.

Molecular Properties

Compound Name(2-methyl-2-nitropropyl) 2-bromoacetate
PubChem CID154217434
Molecular FormulaC6H10BrNO4
Molecular Weight240.05 g/mol
Exact Mass238.98
IUPAC Name(2-methyl-2-nitropropyl) 2-bromoacetate
SMILESCC(C)(COC(=O)CBr)[N+](=O)[O-]
InChIInChI=1S/C6H10BrNO4/c1-6(2,8(10)11)4-12-5(9)3-7/h3-4H2,1-2H3
InChIKeyJATYAEOCQMFEEY-UHFFFAOYSA-N
XLogP0.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.05
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
CID 154212931
[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
CID 170775156
2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate
CID 134109582
(2-methyl-2-nitropropyl) sulfite
CID 174843146
1-(methoxymethoxy)-2-methyl-2-nitropropane
CID 21255699
2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
2-amino-4-methyl-4-nitropentanoic acid
CID 11469376
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
1-bromo-4-methyl-4-nitropentane
CID 129186083
2-bromo-2-nitropropan-1-ol;hydroperoxymethane
CID 174687508
dimethylsulfanium;ethyl 2-bromoacetate
CID 22119103

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-nitropropyl) 2-bromoacetate?
The IUPAC name of (2-methyl-2-nitropropyl) 2-bromoacetate (CID 154217434) is (2-methyl-2-nitropropyl) 2-bromoacetate.
What is the SMILES notation for (2-methyl-2-nitropropyl) 2-bromoacetate?
The canonical SMILES for (2-methyl-2-nitropropyl) 2-bromoacetate is CC(C)(COC(=O)CBr)[N+](=O)[O-].
What is the InChIKey of (2-methyl-2-nitropropyl) 2-bromoacetate?
The InChIKey is JATYAEOCQMFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO4/c1-6(2,8(10)11)4-12-5(9)3-7/h3-4H2,1-2H3.
What are the key properties of (2-methyl-2-nitropropyl) 2-bromoacetate?
(2-methyl-2-nitropropyl) 2-bromoacetate has a molecular weight of 240.05 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-nitropropyl) 2-bromoacetate is sourced from PubChem (CID 154217434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).