4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene

C17H18BrNO3 — CID 134249560

IUPAC4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18BrNO3/c1-2-3-4-11-22-15-8-5-13(6-9-15)16-10-7-14(18)12-17(16)19(20)21/h5-10,12H,2-4,11H2,1H3
InChIKeyUYALKFZBCBFKLA-UHFFFAOYSA-N
MW364.24 g/mol
LogP5.59
Rot. Bonds7

About 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene

4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene (PubChem CID 134249560) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene.

Molecular Properties

Compound Name4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
PubChem CID134249560
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18BrNO3/c1-2-3-4-11-22-15-8-5-13(6-9-15)16-10-7-14(18)12-17(16)19(20)21/h5-10,12H,2-4,11H2,1H3
InChIKeyUYALKFZBCBFKLA-UHFFFAOYSA-N
XLogP5.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene?
The IUPAC name of 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene (CID 134249560) is 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene.
What is the SMILES notation for 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene?
The canonical SMILES for 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene is CCCCCOc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene?
The InChIKey is UYALKFZBCBFKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-2-3-4-11-22-15-8-5-13(6-9-15)16-10-7-14(18)12-17(16)19(20)21/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene?
4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene has a molecular weight of 364.24 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene is sourced from PubChem (CID 134249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).