1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene

C12H16BrNO3 — CID 63017424

IUPAC1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
SMILESCCOCCC(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO3/c1-2-17-8-7-11(13)9-10-5-3-4-6-12(10)14(15)16/h3-6,11H,2,7-9H2,1H3
InChIKeyIMUWIIZIGBIJHL-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.33
Rot. Bonds7

About 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene

1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene (PubChem CID 63017424) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
PubChem CID63017424
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
SMILESCCOCCC(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO3/c1-2-17-8-7-11(13)9-10-5-3-4-6-12(10)14(15)16/h3-6,11H,2,7-9H2,1H3
InChIKeyIMUWIIZIGBIJHL-UHFFFAOYSA-N
XLogP3.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61078393
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2-bromo-4-ethoxybutyl)-4-nitrobenzene
CID 63017996
1-(4-bromo-5-methoxypentyl)-2-nitrobenzene
CID 63063168
1-(4-bromoheptyl)-2-nitrobenzene
CID 55219833
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene?
The IUPAC name of 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene (CID 63017424) is 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene is CCOCCC(Br)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene?
The InChIKey is IMUWIIZIGBIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-17-8-7-11(13)9-10-5-3-4-6-12(10)14(15)16/h3-6,11H,2,7-9H2,1H3.
What are the key properties of 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene?
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene has a molecular weight of 302.17 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene is sourced from PubChem (CID 63017424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).