4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene

C12H16BrNO4 — CID 112695032

IUPAC4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
SMILESCC(C)(C)OCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO4/c1-12(2,3)18-7-6-17-11-5-4-9(13)8-10(11)14(15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyCJWRKVDPFXHZHO-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.55
Rot. Bonds5

About 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene

4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene (PubChem CID 112695032) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
PubChem CID112695032
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
SMILESCC(C)(C)OCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO4/c1-12(2,3)18-7-6-17-11-5-4-9(13)8-10(11)14(15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyCJWRKVDPFXHZHO-UHFFFAOYSA-N
XLogP3.55
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
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CID 61373429
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
CID 59820827
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112590347
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712456

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene (CID 112695032) is 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene is CC(C)(C)OCCOc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene?
The InChIKey is CJWRKVDPFXHZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-12(2,3)18-7-6-17-11-5-4-9(13)8-10(11)14(15)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene?
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene has a molecular weight of 318.17 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene is sourced from PubChem (CID 112695032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).