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

C12H15BrN2O3 — CID 79465222

IUPAC3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
SMILESNC1CCCC(Oc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15BrN2O3/c13-8-4-5-12(11(6-8)15(16)17)18-10-3-1-2-9(14)7-10/h4-6,9-10H,1-3,7,14H2
InChIKeyZBGDCXCWYPKSHT-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.01
Rot. Bonds3

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

3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine (PubChem CID 79465222) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
PubChem CID79465222
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
SMILESNC1CCCC(Oc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15BrN2O3/c13-8-4-5-12(11(6-8)15(16)17)18-10-3-1-2-9(14)7-10/h4-6,9-10H,1-3,7,14H2
InChIKeyZBGDCXCWYPKSHT-UHFFFAOYSA-N
XLogP3.01
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.01
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

4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966
3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 116739740
3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine
CID 79465954
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585
3-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322
4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine
CID 62808316
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
4-cycloheptyloxy-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934909

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine (CID 79465222) is 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine is NC1CCCC(Oc2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine?
The InChIKey is ZBGDCXCWYPKSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-8-4-5-12(11(6-8)15(16)17)18-10-3-1-2-9(14)7-10/h4-6,9-10H,1-3,7,14H2.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine?
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine has a molecular weight of 315.17 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine is sourced from PubChem (CID 79465222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).