1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene

C12H13BrClNO3 — CID 103013125

IUPAC1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
SMILESCC1(C)C(Cl)CC1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H13BrClNO3/c1-12(2)10(14)6-11(12)18-9-5-7(15(16)17)3-4-8(9)13/h3-5,10-11H,6H2,1-2H3
InChIKeyZKRZVVJIYZQHQJ-UHFFFAOYSA-N
MW334.60 g/mol
LogP4.14
Rot. Bonds3

About 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene

1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene (PubChem CID 103013125) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
PubChem CID103013125
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
SMILESCC1(C)C(Cl)CC1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H13BrClNO3/c1-12(2)10(14)6-11(12)18-9-5-7(15(16)17)3-4-8(9)13/h3-5,10-11H,6H2,1-2H3
InChIKeyZKRZVVJIYZQHQJ-UHFFFAOYSA-N
XLogP4.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.14
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

3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 66346515
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene
CID 66345076
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418256
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905
3-(2-bromo-5-nitrophenoxy)oxane
CID 107138050
N-ethyl-3-(2-methoxy-5-nitrophenoxy)-2,2-dimethylcyclobutan-1-amine
CID 66358965
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 103012159
3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 103013202

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
The IUPAC name of 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene (CID 103013125) is 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene is CC1(C)C(Cl)CC1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
The InChIKey is ZKRZVVJIYZQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-12(2)10(14)6-11(12)18-9-5-7(15(16)17)3-4-8(9)13/h3-5,10-11H,6H2,1-2H3.
What are the key properties of 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene has a molecular weight of 334.60 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene is sourced from PubChem (CID 103013125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).