1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol

C12H16BrNO3 — CID 88654152

IUPAC1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol
SMILESCC(C)(C(O)CBr)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO3/c1-12(2,10(15)8-13)11(14(16)17)9-6-4-3-5-7-9/h3-7,10-11,15H,8H2,1-2H3
InChIKeyJJGPSEWFEGHSTK-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.79
Rot. Bonds5

About 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol

1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol (PubChem CID 88654152) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol.

Molecular Properties

Compound Name1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol
PubChem CID88654152
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol
SMILESCC(C)(C(O)CBr)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO3/c1-12(2,10(15)8-13)11(14(16)17)9-6-4-3-5-7-9/h3-7,10-11,15H,8H2,1-2H3
InChIKeyJJGPSEWFEGHSTK-UHFFFAOYSA-N
XLogP2.79
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1-nitro-2,2,2-triphenylethyl)benzene
CID 134984287
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
benzene;nitro(phenyl)methanol
CID 174698323
3,3-dimethyl-4-phenylbutane-1,2,4-triol
CID 132576079
nitric acid;1-phenylethanol
CID 67855225
1-nitro-4-phenylpentan-2-ol
CID 121216644
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol?
The IUPAC name of 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol (CID 88654152) is 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol.
What is the SMILES notation for 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol?
The canonical SMILES for 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol is CC(C)(C(O)CBr)C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol?
The InChIKey is JJGPSEWFEGHSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,10(15)8-13)11(14(16)17)9-6-4-3-5-7-9/h3-7,10-11,15H,8H2,1-2H3.
What are the key properties of 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol?
1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol has a molecular weight of 302.17 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3-dimethyl-4-nitro-4-phenylbutan-2-ol is sourced from PubChem (CID 88654152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).