2-[3-bromo-4-(4-nitrophenyl)butyl]oxane

C15H20BrNO3 — CID 63951002

IUPAC2-[3-bromo-4-(4-nitrophenyl)butyl]oxane
SMILESO=[N+]([O-])c1ccc(CC(Br)CCC2CCCCO2)cc1
InChIInChI=1S/C15H20BrNO3/c16-13(6-9-15-3-1-2-10-20-15)11-12-4-7-14(8-5-12)17(18)19/h4-5,7-8,13,15H,1-3,6,9-11H2
InChIKeyLGQYIBVTQGSLAP-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.25
Rot. Bonds6

About 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane

2-[3-bromo-4-(4-nitrophenyl)butyl]oxane (PubChem CID 63951002) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane.

Molecular Properties

Compound Name2-[3-bromo-4-(4-nitrophenyl)butyl]oxane
PubChem CID63951002
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[3-bromo-4-(4-nitrophenyl)butyl]oxane
SMILESO=[N+]([O-])c1ccc(CC(Br)CCC2CCCCO2)cc1
InChIInChI=1S/C15H20BrNO3/c16-13(6-9-15-3-1-2-10-20-15)11-12-4-7-14(8-5-12)17(18)19/h4-5,7-8,13,15H,1-3,6,9-11H2
InChIKeyLGQYIBVTQGSLAP-UHFFFAOYSA-N
XLogP4.25
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.25
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'}

Analyze 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromo-4-thiophen-2-ylbutyl)oxane
CID 63950801
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
1-(4-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951755
1-(4-chlorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951355
ethane;nitrobenzene;oxan-2-ylmethanamine
CID 164858144
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
1-(2-bromo-4-ethoxybutyl)-4-nitrobenzene
CID 63017996
4-cyclopentyl-N-ethyl-1-(4-nitrophenyl)butan-2-amine
CID 61065009
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
CID 63542815
2-[2-bromo-4-(oxolan-2-yl)butyl]-5-methylpyridine
CID 66454874
1-(4-tert-butylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 115842841

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane?
The IUPAC name of 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane (CID 63951002) is 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane.
What is the SMILES notation for 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane?
The canonical SMILES for 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane is O=[N+]([O-])c1ccc(CC(Br)CCC2CCCCO2)cc1.
What is the InChIKey of 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane?
The InChIKey is LGQYIBVTQGSLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-13(6-9-15-3-1-2-10-20-15)11-12-4-7-14(8-5-12)17(18)19/h4-5,7-8,13,15H,1-3,6,9-11H2.
What are the key properties of 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane?
2-[3-bromo-4-(4-nitrophenyl)butyl]oxane has a molecular weight of 342.23 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(4-nitrophenyl)butyl]oxane is sourced from PubChem (CID 63951002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).