1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene

C12H14BrNO3 — CID 66346117

IUPAC1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene
SMILESCC1(C)C(Br)CC1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrNO3/c1-12(2)10(13)7-11(12)17-9-5-3-4-8(6-9)14(15)16/h3-6,10-11H,7H2,1-2H3
InChIKeyRVRTYOCLTHPIOR-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.54
Rot. Bonds3

About 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene

1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene (PubChem CID 66346117) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene
PubChem CID66346117
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene
SMILESCC1(C)C(Br)CC1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrNO3/c1-12(2)10(13)7-11(12)17-9-5-3-4-8(6-9)14(15)16/h3-6,10-11H,7H2,1-2H3
InChIKeyRVRTYOCLTHPIOR-UHFFFAOYSA-N
XLogP3.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.54
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-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
CID 66346535
N-methyl-3-(3-nitrophenoxy)spiro[3.5]nonan-1-amine
CID 66356741
ethane;4-(3-nitrophenoxy)piperidine
CID 156721949
1-bromo-4-(3-bromo-2,2-dimethylcyclobutyl)oxybenzene
CID 66343574
2-(3-nitrophenoxy)cyclopentan-1-ol
CID 60878979
3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine
CID 66344314
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one
CID 113439855
3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
2-methoxy-3-(3-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 104674385

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene (CID 66346117) is 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene is CC1(C)C(Br)CC1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene?
The InChIKey is RVRTYOCLTHPIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2)10(13)7-11(12)17-9-5-3-4-8(6-9)14(15)16/h3-6,10-11H,7H2,1-2H3.
What are the key properties of 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene?
1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene has a molecular weight of 300.15 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene is sourced from PubChem (CID 66346117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).