4-bromo-2-(3-methylbutyl)-1-nitrobenzene

C11H14BrNO2 — CID 58195289

IUPAC4-bromo-2-(3-methylbutyl)-1-nitrobenzene
SMILESCC(C)CCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrNO2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13(14)15/h5-8H,3-4H2,1-2H3
InChIKeyZDXGPYXVQYUZSB-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.95
Rot. Bonds4

About 4-bromo-2-(3-methylbutyl)-1-nitrobenzene

4-bromo-2-(3-methylbutyl)-1-nitrobenzene (PubChem CID 58195289) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-bromo-2-(3-methylbutyl)-1-nitrobenzene.

Molecular Properties

Compound Name4-bromo-2-(3-methylbutyl)-1-nitrobenzene
PubChem CID58195289
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-bromo-2-(3-methylbutyl)-1-nitrobenzene
SMILESCC(C)CCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrNO2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13(14)15/h5-8H,3-4H2,1-2H3
InChIKeyZDXGPYXVQYUZSB-UHFFFAOYSA-N
XLogP3.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
3-(5-bromo-2-nitrophenyl)propanenitrile
CID 130898075
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole
CID 158130606
[5-(5-bromo-2-nitrophenyl)-2-methylpentan-2-yl]-hydroxy-dimethylsilane
CID 71072364
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
2-[(5-bromo-2-nitrophenyl)methyl]pyridine
CID 158574043

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylbutyl)-1-nitrobenzene?
The IUPAC name of 4-bromo-2-(3-methylbutyl)-1-nitrobenzene (CID 58195289) is 4-bromo-2-(3-methylbutyl)-1-nitrobenzene.
What is the SMILES notation for 4-bromo-2-(3-methylbutyl)-1-nitrobenzene?
The canonical SMILES for 4-bromo-2-(3-methylbutyl)-1-nitrobenzene is CC(C)CCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(3-methylbutyl)-1-nitrobenzene?
The InChIKey is ZDXGPYXVQYUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13(14)15/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-bromo-2-(3-methylbutyl)-1-nitrobenzene?
4-bromo-2-(3-methylbutyl)-1-nitrobenzene has a molecular weight of 272.14 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylbutyl)-1-nitrobenzene is sourced from PubChem (CID 58195289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).