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

C13H18BrNO3 — CID 65014363

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
SMILESCC(C)(C)C(CBr)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)10(8-14)9-18-12-7-5-4-6-11(12)15(16)17/h4-7,10H,8-9H2,1-3H3
InChIKeyVIHCSWYFFGRZQF-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.03
Rot. Bonds5

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

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene (PubChem CID 65014363) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
PubChem CID65014363
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
SMILESCC(C)(C)C(CBr)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)10(8-14)9-18-12-7-5-4-6-11(12)15(16)17/h4-7,10H,8-9H2,1-3H3
InChIKeyVIHCSWYFFGRZQF-UHFFFAOYSA-N
XLogP4.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.03
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

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
CID 65015232
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
1-(2-methylbut-3-enoxy)-2-nitrobenzene
CID 57040148
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene
CID 65014456
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene (CID 65014363) is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene is CC(C)(C)C(CBr)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene?
The InChIKey is VIHCSWYFFGRZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)10(8-14)9-18-12-7-5-4-6-11(12)15(16)17/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene?
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene has a molecular weight of 316.19 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene is sourced from PubChem (CID 65014363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).