1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene

C11H10BrClFNO4 — CID 113439706

IUPAC1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene
SMILESCOC1C(Cl)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClFNO4/c1-18-11-7(13)4-9(11)19-10-6(12)2-5(14)3-8(10)15(16)17/h2-3,7,9,11H,4H2,1H3
InChIKeyKHEPJYYCZOAARG-UHFFFAOYSA-N
MW354.56 g/mol
LogP3.27
Rot. Bonds4

About 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene

1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene (PubChem CID 113439706) has the molecular formula C11H10BrClFNO4 and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene
PubChem CID113439706
Molecular FormulaC11H10BrClFNO4
Molecular Weight354.56 g/mol
Exact Mass352.95
IUPAC Name1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene
SMILESCOC1C(Cl)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClFNO4/c1-18-11-7(13)4-9(11)19-10-6(12)2-5(14)3-8(10)15(16)17/h2-3,7,9,11H,4H2,1H3
InChIKeyKHEPJYYCZOAARG-UHFFFAOYSA-N
XLogP3.27
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-fluoro-6-nitrophenoxy)cyclobutan-1-amine
CID 66357869
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 66345836
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclopentan-1-one
CID 79642871
3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine
CID 104674789
1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
CID 104674118
8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline
CID 104674030
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
CID 103066054
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine
CID 104514187

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene?
The IUPAC name of 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene (CID 113439706) is 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene is COC1C(Cl)CC1Oc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene?
The InChIKey is KHEPJYYCZOAARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFNO4/c1-18-11-7(13)4-9(11)19-10-6(12)2-5(14)3-8(10)15(16)17/h2-3,7,9,11H,4H2,1H3.
What are the key properties of 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene?
1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene has a molecular weight of 354.56 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene is sourced from PubChem (CID 113439706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).