3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol

C13H16BrNO4 — CID 103589559

IUPAC3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
SMILESCCC1(C)C(O)CC1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrNO4/c1-3-13(2)11(16)7-12(13)19-10-5-8(14)4-9(6-10)15(17)18/h4-6,11-12,16H,3,7H2,1-2H3
InChIKeyMAZKMOSXHSYEMO-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.29
Rot. Bonds4

About 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol

3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol (PubChem CID 103589559) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
PubChem CID103589559
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
SMILESCCC1(C)C(O)CC1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrNO4/c1-3-13(2)11(16)7-12(13)19-10-5-8(14)4-9(6-10)15(17)18/h4-6,11-12,16H,3,7H2,1-2H3
InChIKeyMAZKMOSXHSYEMO-UHFFFAOYSA-N
XLogP3.29
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 103589555
3-(3,5-dichlorophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
CID 66346462
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
CID 66346535
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
CID 104832502
3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 103589345
2-ethyl-2-methyl-3-(4-propylphenoxy)cyclobutan-1-ol
CID 66343544
2-ethyl-3-(3-fluoro-4-methylphenoxy)-2-methylcyclobutan-1-ol
CID 107171617
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095
4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol
CID 103588693
2-ethyl-2-methyl-3-(2,3,5,6-tetrafluorophenoxy)cyclobutan-1-ol
CID 103290555
1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 103589253

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol?
The IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol (CID 103589559) is 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol.
What is the SMILES notation for 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol?
The canonical SMILES for 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol is CCC1(C)C(O)CC1Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol?
The InChIKey is MAZKMOSXHSYEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-3-13(2)11(16)7-12(13)19-10-5-8(14)4-9(6-10)15(17)18/h4-6,11-12,16H,3,7H2,1-2H3.
What are the key properties of 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol?
3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol has a molecular weight of 330.18 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol is sourced from PubChem (CID 103589559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).