1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene

C12H16BrNO3 — CID 64995895

IUPAC1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(C)CBr
InChIInChI=1S/C12H16BrNO3/c1-8(6-13)7-17-12-5-9(2)11(14(15)16)4-10(12)3/h4-5,8H,6-7H2,1-3H3
InChIKeyUQJYYONUXKBLQZ-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene

1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene (PubChem CID 64995895) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
PubChem CID64995895
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(C)CBr
InChIInChI=1S/C12H16BrNO3/c1-8(6-13)7-17-12-5-9(2)11(14(15)16)4-10(12)3/h4-5,8H,6-7H2,1-3H3
InChIKeyUQJYYONUXKBLQZ-UHFFFAOYSA-N
XLogP3.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.62
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-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
CID 65011716
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
CID 114088114
4-bromo-1-(3-bromo-2-methylpropoxy)-2-methylbenzene
CID 64995954
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene (CID 64995895) is 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])c(C)cc1OCC(C)CBr.
What is the InChIKey of 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene?
The InChIKey is UQJYYONUXKBLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(6-13)7-17-12-5-9(2)11(14(15)16)4-10(12)3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene?
1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene has a molecular weight of 302.17 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 64995895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).