1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene

C11H13Br2NO2 — CID 121221221

IUPAC1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
SMILESCC(Br)C(C)(Br)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13Br2NO2/c1-8(12)11(2,13)7-9-3-5-10(6-4-9)14(15)16/h3-6,8H,7H2,1-2H3
InChIKeyIHIJCNWDLJKESQ-UHFFFAOYSA-N
MW351.04 g/mol
LogP4.07
Rot. Bonds4

About 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene

1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene (PubChem CID 121221221) has the molecular formula C11H13Br2NO2 and a molecular weight of 351.04 g/mol. Its IUPAC name is 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
PubChem CID121221221
Molecular FormulaC11H13Br2NO2
Molecular Weight351.04 g/mol
Exact Mass348.93
IUPAC Name1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
SMILESCC(Br)C(C)(Br)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13Br2NO2/c1-8(12)11(2,13)7-9-3-5-10(6-4-9)14(15)16/h3-6,8H,7H2,1-2H3
InChIKeyIHIJCNWDLJKESQ-UHFFFAOYSA-N
XLogP4.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
CID 25022002
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
CID 66789486
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
azane;1-ethyl-4-nitrobenzene
CID 19043225
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 67989574
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene?
The IUPAC name of 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene (CID 121221221) is 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene?
The canonical SMILES for 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene is CC(Br)C(C)(Br)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene?
The InChIKey is IHIJCNWDLJKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2/c1-8(12)11(2,13)7-9-3-5-10(6-4-9)14(15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene?
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene has a molecular weight of 351.04 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene is sourced from PubChem (CID 121221221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).