[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate

C12H14BrNO4 — CID 160643930

IUPAC[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
SMILES[2H]C([2H])([2H])C(C)(c1cc(Br)c([N+](=O)[O-])cc1OC(C)=O)C([2H])([2H])[2H]
InChIInChI=1S/C12H14BrNO4/c1-7(15)18-11-6-10(14(16)17)9(13)5-8(11)12(2,3)4/h5-6H,1-4H3/i2D3,3D3
InChIKeyHYEFRDRUWMDVIQ-XERRXZQWSA-N
MW322.19 g/mol
LogP3.58
Rot. Bonds2

About [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate

[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate (PubChem CID 160643930) has the molecular formula C12H14BrNO4 and a molecular weight of 322.19 g/mol. Its IUPAC name is [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
PubChem CID160643930
Molecular FormulaC12H14BrNO4
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
SMILES[2H]C([2H])([2H])C(C)(c1cc(Br)c([N+](=O)[O-])cc1OC(C)=O)C([2H])([2H])[2H]
InChIInChI=1S/C12H14BrNO4/c1-7(15)18-11-6-10(14(16)17)9(13)5-8(11)12(2,3)4/h5-6H,1-4H3/i2D3,3D3
InChIKeyHYEFRDRUWMDVIQ-XERRXZQWSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
CID 20513321
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate
CID 158877567
4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol
CID 153058077
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate?
The IUPAC name of [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate (CID 160643930) is [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate.
What is the SMILES notation for [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate?
The canonical SMILES for [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate is [2H]C([2H])([2H])C(C)(c1cc(Br)c([N+](=O)[O-])cc1OC(C)=O)C([2H])([2H])[2H].
What is the InChIKey of [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate?
The InChIKey is HYEFRDRUWMDVIQ-XERRXZQWSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(15)18-11-6-10(14(16)17)9(13)5-8(11)12(2,3)4/h5-6H,1-4H3/i2D3,3D3.
What are the key properties of [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate?
[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate has a molecular weight of 322.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate is sourced from PubChem (CID 160643930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).