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

C11H13Br2NO3 — CID 62320212

IUPAC2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
SMILESCOCC(Br)CCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H13Br2NO3/c1-17-7-9(12)4-2-8-3-5-10(14(15)16)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3
InChIKeyQDBSBWRKKZXZGX-UHFFFAOYSA-N
MW367.04 g/mol
LogP3.70
Rot. Bonds6

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

2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene (PubChem CID 62320212) has the molecular formula C11H13Br2NO3 and a molecular weight of 367.04 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
PubChem CID62320212
Molecular FormulaC11H13Br2NO3
Molecular Weight367.04 g/mol
Exact Mass364.93
IUPAC Name2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
SMILESCOCC(Br)CCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H13Br2NO3/c1-17-7-9(12)4-2-8-3-5-10(14(15)16)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3
InChIKeyQDBSBWRKKZXZGX-UHFFFAOYSA-N
XLogP3.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine
CID 62319831
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552
1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
CID 60995717
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 63354973

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene?
The IUPAC name of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene (CID 62320212) is 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene is COCC(Br)CCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene?
The InChIKey is QDBSBWRKKZXZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3/c1-17-7-9(12)4-2-8-3-5-10(14(15)16)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3.
What are the key properties of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene?
2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene has a molecular weight of 367.04 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene is sourced from PubChem (CID 62320212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).