5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene

C14H19Br2NO3 — CID 79844931

IUPAC5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(CBr)C(C)(C)C
InChIInChI=1S/C14H19Br2NO3/c1-9-5-11(16)6-12(17(18)19)13(9)20-8-10(7-15)14(2,3)4/h5-6,10H,7-8H2,1-4H3
InChIKeyOBRFYIOMIUTPNZ-UHFFFAOYSA-N
MW409.12 g/mol
LogP5.10
Rot. Bonds5

About 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene

5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene (PubChem CID 79844931) has the molecular formula C14H19Br2NO3 and a molecular weight of 409.12 g/mol. Its IUPAC name is 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
PubChem CID79844931
Molecular FormulaC14H19Br2NO3
Molecular Weight409.12 g/mol
Exact Mass406.97
IUPAC Name5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(CBr)C(C)(C)C
InChIInChI=1S/C14H19Br2NO3/c1-9-5-11(16)6-12(17(18)19)13(9)20-8-10(7-15)14(2,3)4/h5-6,10H,7-8H2,1-4H3
InChIKeyOBRFYIOMIUTPNZ-UHFFFAOYSA-N
XLogP5.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.12
LogP ≤ 55.10
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 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene 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

1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
CID 65014363
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
CID 79842044
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene (CID 79844931) is 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene is Cc1cc(Br)cc([N+](=O)[O-])c1OCC(CBr)C(C)(C)C.
What is the InChIKey of 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene?
The InChIKey is OBRFYIOMIUTPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO3/c1-9-5-11(16)6-12(17(18)19)13(9)20-8-10(7-15)14(2,3)4/h5-6,10H,7-8H2,1-4H3.
What are the key properties of 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene?
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene has a molecular weight of 409.12 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene is sourced from PubChem (CID 79844931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).