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

C12H16BrNO2 — CID 63017985

IUPAC1-(2-bromo-3-methylpentyl)-4-nitrobenzene
SMILESCCC(C)C(Br)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16BrNO2/c1-3-9(2)12(13)8-10-4-6-11(7-5-10)14(15)16/h4-7,9,12H,3,8H2,1-2H3
InChIKeyJZQUIGRPSAKKED-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.95
Rot. Bonds5

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

1-(2-bromo-3-methylpentyl)-4-nitrobenzene (PubChem CID 63017985) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(2-bromo-3-methylpentyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-3-methylpentyl)-4-nitrobenzene
PubChem CID63017985
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name1-(2-bromo-3-methylpentyl)-4-nitrobenzene
SMILESCCC(C)C(Br)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16BrNO2/c1-3-9(2)12(13)8-10-4-6-11(7-5-10)14(15)16/h4-7,9,12H,3,8H2,1-2H3
InChIKeyJZQUIGRPSAKKED-UHFFFAOYSA-N
XLogP3.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.95
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

4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
1-(2-bromo-4-ethoxybutyl)-4-nitrobenzene
CID 63017996
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
CID 171150478
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
CID 121221221

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylpentyl)-4-nitrobenzene?
The IUPAC name of 1-(2-bromo-3-methylpentyl)-4-nitrobenzene (CID 63017985) is 1-(2-bromo-3-methylpentyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-3-methylpentyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-bromo-3-methylpentyl)-4-nitrobenzene is CCC(C)C(Br)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-bromo-3-methylpentyl)-4-nitrobenzene?
The InChIKey is JZQUIGRPSAKKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-9(2)12(13)8-10-4-6-11(7-5-10)14(15)16/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-(2-bromo-3-methylpentyl)-4-nitrobenzene?
1-(2-bromo-3-methylpentyl)-4-nitrobenzene has a molecular weight of 286.17 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylpentyl)-4-nitrobenzene is sourced from PubChem (CID 63017985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).