3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine

C12H15BrN2O4 — CID 104676585

IUPAC3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
SMILESCCOC1C(N)CC1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-2-18-12-8(14)6-11(12)19-10-4-3-7(13)5-9(10)15(16)17/h3-5,8,11-12H,2,6,14H2,1H3
InChIKeyQXBXOBXEOPWAOZ-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.24
Rot. Bonds5

About 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine

3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine (PubChem CID 104676585) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
PubChem CID104676585
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
SMILESCCOC1C(N)CC1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-2-18-12-8(14)6-11(12)19-10-4-3-7(13)5-9(10)15(16)17/h3-5,8,11-12H,2,6,14H2,1H3
InChIKeyQXBXOBXEOPWAOZ-UHFFFAOYSA-N
XLogP2.24
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-ethoxy-3-(4-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 104676428
3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine
CID 113440006
3-(2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943256
2-ethoxy-3-(4-ethyl-2-nitrophenoxy)cyclobutan-1-ol
CID 104675439
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
2-ethoxy-3-(3-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 104676363
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905
3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943636
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
CID 79465222
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine (CID 104676585) is 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine is CCOC1C(N)CC1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine?
The InChIKey is QXBXOBXEOPWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-2-18-12-8(14)6-11(12)19-10-4-3-7(13)5-9(10)15(16)17/h3-5,8,11-12H,2,6,14H2,1H3.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine?
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine has a molecular weight of 331.17 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine is sourced from PubChem (CID 104676585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).