2-bromo-4-tert-butyl-6-nitrophenol acetate

C12H15BrNO5- — CID 170453400

IUPAC2-bromo-4-tert-butyl-6-nitrophenol acetate
SMILESCC(=O)[O-].CC(C)(C)c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrNO3.C2H4O2/c1-10(2,3)6-4-7(11)9(13)8(5-6)12(14)15;1-2(3)4/h4-5,13H,1-3H3;1H3,(H,3,4)/p-1
InChIKeyFLMPZPJDWJLJMR-UHFFFAOYSA-M
MW333.16 g/mol
LogP2.12
Rot. Bonds1

About 2-bromo-4-tert-butyl-6-nitrophenol acetate

2-bromo-4-tert-butyl-6-nitrophenol acetate (PubChem CID 170453400) has the molecular formula C12H15BrNO5- and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-nitrophenol acetate.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-nitrophenol acetate
PubChem CID170453400
Molecular FormulaC12H15BrNO5-
Molecular Weight333.16 g/mol
Exact Mass332.01
IUPAC Name2-bromo-4-tert-butyl-6-nitrophenol acetate
SMILESCC(=O)[O-].CC(C)(C)c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrNO3.C2H4O2/c1-10(2,3)6-4-7(11)9(13)8(5-6)12(14)15;1-2(3)4/h4-5,13H,1-3H3;1H3,(H,3,4)/p-1
InChIKeyFLMPZPJDWJLJMR-UHFFFAOYSA-M
XLogP2.12
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
4-(2-amino-2-methylpropyl)-2-bromo-6-nitrophenol
CID 117466873
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 1494378
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
CID 90826464
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one
CID 70555715
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
CID 159114276
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-nitrophenol acetate?
The IUPAC name of 2-bromo-4-tert-butyl-6-nitrophenol acetate (CID 170453400) is 2-bromo-4-tert-butyl-6-nitrophenol acetate.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-nitrophenol acetate?
The canonical SMILES for 2-bromo-4-tert-butyl-6-nitrophenol acetate is CC(=O)[O-].CC(C)(C)c1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-4-tert-butyl-6-nitrophenol acetate?
The InChIKey is FLMPZPJDWJLJMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12BrNO3.C2H4O2/c1-10(2,3)6-4-7(11)9(13)8(5-6)12(14)15;1-2(3)4/h4-5,13H,1-3H3;1H3,(H,3,4)/p-1.
What are the key properties of 2-bromo-4-tert-butyl-6-nitrophenol acetate?
2-bromo-4-tert-butyl-6-nitrophenol acetate has a molecular weight of 333.16 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-nitrophenol acetate is sourced from PubChem (CID 170453400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).