1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol

C13H16BrNO4 — CID 103589253

IUPAC1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(OCC2(O)CCCCC2)c1
InChIInChI=1S/C13H16BrNO4/c14-10-6-11(15(17)18)8-12(7-10)19-9-13(16)4-2-1-3-5-13/h6-8,16H,1-5,9H2
InChIKeyFEQVACKSWUDQTJ-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.43
Rot. Bonds4

About 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol

1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol (PubChem CID 103589253) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
PubChem CID103589253
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(OCC2(O)CCCCC2)c1
InChIInChI=1S/C13H16BrNO4/c14-10-6-11(15(17)18)8-12(7-10)19-9-13(16)4-2-1-3-5-13/h6-8,16H,1-5,9H2
InChIKeyFEQVACKSWUDQTJ-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol
CID 103588693
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-[(2-fluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213546
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
CID 103589250
1-[(3-ethoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952070
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol (CID 103589253) is 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(Br)cc(OCC2(O)CCCCC2)c1.
What is the InChIKey of 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol?
The InChIKey is FEQVACKSWUDQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-10-6-11(15(17)18)8-12(7-10)19-9-13(16)4-2-1-3-5-13/h6-8,16H,1-5,9H2.
What are the key properties of 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol?
1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol has a molecular weight of 330.18 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol is sourced from PubChem (CID 103589253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).