1-(2-bromodecyl)-2-nitrobenzene

C16H24BrNO2 — CID 65428547

IUPAC1-(2-bromodecyl)-2-nitrobenzene
SMILESCCCCCCCCC(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H24BrNO2/c1-2-3-4-5-6-7-11-15(17)13-14-10-8-9-12-16(14)18(19)20/h8-10,12,15H,2-7,11,13H2,1H3
InChIKeyYTHQAUZYZDOQLK-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.65
Rot. Bonds10

About 1-(2-bromodecyl)-2-nitrobenzene

1-(2-bromodecyl)-2-nitrobenzene (PubChem CID 65428547) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(2-bromodecyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromodecyl)-2-nitrobenzene
PubChem CID65428547
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(2-bromodecyl)-2-nitrobenzene
SMILESCCCCCCCCC(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H24BrNO2/c1-2-3-4-5-6-7-11-15(17)13-14-10-8-9-12-16(14)18(19)20/h8-10,12,15H,2-7,11,13H2,1H3
InChIKeyYTHQAUZYZDOQLK-UHFFFAOYSA-N
XLogP5.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-nitrophenyl)nonan-2-amine
CID 61078660
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203
1-(4-bromoheptyl)-2-nitrobenzene
CID 55219833
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2-bromodecyl)naphthalene
CID 65428546
1-icosan-8-yl-2-nitrobenzene
CID 175494481
1-(2-bromooctyl)-2-methoxybenzene
CID 114753891
1-(4-bromo-5-methoxypentyl)-2-nitrobenzene
CID 63063168
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
2-bromotridecylbenzene
CID 65427778
N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromodecyl)-2-nitrobenzene?
The IUPAC name of 1-(2-bromodecyl)-2-nitrobenzene (CID 65428547) is 1-(2-bromodecyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromodecyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-bromodecyl)-2-nitrobenzene is CCCCCCCCC(Br)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromodecyl)-2-nitrobenzene?
The InChIKey is YTHQAUZYZDOQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-2-3-4-5-6-7-11-15(17)13-14-10-8-9-12-16(14)18(19)20/h8-10,12,15H,2-7,11,13H2,1H3.
What are the key properties of 1-(2-bromodecyl)-2-nitrobenzene?
1-(2-bromodecyl)-2-nitrobenzene has a molecular weight of 342.28 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromodecyl)-2-nitrobenzene is sourced from PubChem (CID 65428547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).