4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol

C14H21NO3 — CID 153058077

IUPAC4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol
SMILES[2H]c1c(O)c(C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15(17)18/h7-8,16H,1-6H3/i4D3,5D3,8D
InChIKeyVIWYWRSFQRIVPI-HGIMKIBPSA-N
MW258.37 g/mol
LogP3.90
Rot. Bonds1

About 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol

4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol (PubChem CID 153058077) has the molecular formula C14H21NO3 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol.

Molecular Properties

Compound Name4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol
PubChem CID153058077
Molecular FormulaC14H21NO3
Molecular Weight258.37 g/mol
Exact Mass258.20
IUPAC Name4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol
SMILES[2H]c1c(O)c(C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15(17)18/h7-8,16H,1-6H3/i4D3,5D3,8D
InChIKeyVIWYWRSFQRIVPI-HGIMKIBPSA-N
XLogP3.90
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,5-dideuterio-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-nitrophenol
CID 155614260
1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
CID 160643930
5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium
CID 163793481
2,6-ditert-butyl-3,4-dinitrophenol
CID 175534282
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol
CID 57470240
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol?
The IUPAC name of 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol (CID 153058077) is 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol.
What is the SMILES notation for 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol?
The canonical SMILES for 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol is [2H]c1c(O)c(C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol?
The InChIKey is VIWYWRSFQRIVPI-HGIMKIBPSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15(17)18/h7-8,16H,1-6H3/i4D3,5D3,8D.
What are the key properties of 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol?
4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol has a molecular weight of 258.37 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol is sourced from PubChem (CID 153058077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).