1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene

C13H16BrNO3 — CID 66346535

IUPAC1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrNO3/c1-3-13(2)11(14)8-12(13)18-10-6-4-5-9(7-10)15(16)17/h4-7,11-12H,3,8H2,1-2H3
InChIKeyNLKXAVQYCGQKMB-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.93
Rot. Bonds4

About 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene

1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene (PubChem CID 66346535) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
PubChem CID66346535
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrNO3/c1-3-13(2)11(14)8-12(13)18-10-6-4-5-9(7-10)15(16)17/h4-7,11-12H,3,8H2,1-2H3
InChIKeyNLKXAVQYCGQKMB-UHFFFAOYSA-N
XLogP3.93
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.93
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-4-nitrobenzene
CID 66343582
1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene
CID 66346117
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344863
3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
CID 103589559
N-methyl-3-(3-nitrophenoxy)spiro[3.5]nonan-1-amine
CID 66356741
2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one
CID 113439855
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418254
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
CID 66346442
3-(2-bromo-6-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 81499335
2-chloro-4-(3-chloro-2-ethyl-2-methylcyclobutyl)oxy-1-nitrobenzene
CID 66343707
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-3-fluorobenzene
CID 83053697

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene?
The IUPAC name of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene (CID 66346535) is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene?
The canonical SMILES for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene is CCC1(C)C(Br)CC1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene?
The InChIKey is NLKXAVQYCGQKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-13(2)11(14)8-12(13)18-10-6-4-5-9(7-10)15(16)17/h4-7,11-12H,3,8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene?
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene has a molecular weight of 314.18 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene is sourced from PubChem (CID 66346535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).