1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene

C14H20BrNO3 — CID 65011716

IUPAC1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(CBr)C(C)C
InChIInChI=1S/C14H20BrNO3/c1-9(2)12(7-15)8-19-14-6-10(3)13(16(17)18)5-11(14)4/h5-6,9,12H,7-8H2,1-4H3
InChIKeyPAIMCFDZEGDYIA-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.26
Rot. Bonds6

About 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene

1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene (PubChem CID 65011716) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
PubChem CID65011716
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(CBr)C(C)C
InChIInChI=1S/C14H20BrNO3/c1-9(2)12(7-15)8-19-14-6-10(3)13(16(17)18)5-11(14)4/h5-6,9,12H,7-8H2,1-4H3
InChIKeyPAIMCFDZEGDYIA-UHFFFAOYSA-N
XLogP4.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.26
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-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
CID 64995895
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
CID 114088114
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520
2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene (CID 65011716) is 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])c(C)cc1OCC(CBr)C(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene?
The InChIKey is PAIMCFDZEGDYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(2)12(7-15)8-19-14-6-10(3)13(16(17)18)5-11(14)4/h5-6,9,12H,7-8H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene?
1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene has a molecular weight of 330.22 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 65011716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).