[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate

C16H22BrNO5 — CID 158877567

IUPAC[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate
SMILES[2H]C([2H])([2H])C(C)(c1cc(C(C)(C)C)c([N+](=O)[O-])c(Br)c1OC(=O)OC)C([2H])([2H])[2H]
InChIInChI=1S/C16H22BrNO5/c1-15(2,3)9-8-10(16(4,5)6)13(23-14(19)22-7)11(17)12(9)18(20)21/h8H,1-7H3/i4D3,5D3
InChIKeyAXUBFBBJAVLQOA-RKAHMFOGSA-N
MW394.29 g/mol
LogP5.10
Rot. Bonds2

About [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate

[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate (PubChem CID 158877567) has the molecular formula C16H22BrNO5 and a molecular weight of 394.29 g/mol. Its IUPAC name is [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate
PubChem CID158877567
Molecular FormulaC16H22BrNO5
Molecular Weight394.29 g/mol
Exact Mass393.11
IUPAC Name[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate
SMILES[2H]C([2H])([2H])C(C)(c1cc(C(C)(C)C)c([N+](=O)[O-])c(Br)c1OC(=O)OC)C([2H])([2H])[2H]
InChIInChI=1S/C16H22BrNO5/c1-15(2,3)9-8-10(16(4,5)6)13(23-14(19)22-7)11(17)12(9)18(20)21/h8H,1-7H3/i4D3,5D3
InChIKeyAXUBFBBJAVLQOA-RKAHMFOGSA-N
XLogP5.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 55.10
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate 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

N-(3,5-ditert-butyl-4-nitrophenyl)acetamide
CID 56696333
[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
CID 160643930
[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
CID 134568959
(2,6-dichloro-4-fluoro-3-nitrophenyl) methyl carbonate
CID 10684426
4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol
CID 153058077
2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
CID 159114276
[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid
CID 159270347
3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid
CID 163364262
1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene
CID 134935929
(2R)-2-amino-2-(3-bromo-4,5-dimethoxy-2-nitrophenyl)ethanol
CID 66516371
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763
2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
CID 168875960

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate?
The IUPAC name of [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate (CID 158877567) is [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate.
What is the SMILES notation for [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate?
The canonical SMILES for [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate is [2H]C([2H])([2H])C(C)(c1cc(C(C)(C)C)c([N+](=O)[O-])c(Br)c1OC(=O)OC)C([2H])([2H])[2H].
What is the InChIKey of [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate?
The InChIKey is AXUBFBBJAVLQOA-RKAHMFOGSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-15(2,3)9-8-10(16(4,5)6)13(23-14(19)22-7)11(17)12(9)18(20)21/h8H,1-7H3/i4D3,5D3.
What are the key properties of [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate?
[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate has a molecular weight of 394.29 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate is sourced from PubChem (CID 158877567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).