4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol

C13H16BrNO4 — CID 114381847

IUPAC4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1COC1CCC(O)CC1
InChIInChI=1S/C13H16BrNO4/c14-10-2-1-9(13(7-10)15(17)18)8-19-12-5-3-11(16)4-6-12/h1-2,7,11-12,16H,3-6,8H2
InChIKeyTXCPICGVQLIOKM-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.18
Rot. Bonds4

About 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol

4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol (PubChem CID 114381847) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
PubChem CID114381847
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1COC1CCC(O)CC1
InChIInChI=1S/C13H16BrNO4/c14-10-2-1-9(13(7-10)15(17)18)8-19-12-5-3-11(16)4-6-12/h1-2,7,11-12,16H,3-6,8H2
InChIKeyTXCPICGVQLIOKM-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
CID 114380918
2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 114381940
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
1-(cyclobutyloxymethyl)-2-fluoro-3-nitrobenzene
CID 107348718
3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
CID 114382518
1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
CID 114381617
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol (CID 114381847) is 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol is O=[N+]([O-])c1cc(Br)ccc1COC1CCC(O)CC1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol?
The InChIKey is TXCPICGVQLIOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-10-2-1-9(13(7-10)15(17)18)8-19-12-5-3-11(16)4-6-12/h1-2,7,11-12,16H,3-6,8H2.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol?
4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol has a molecular weight of 330.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol is sourced from PubChem (CID 114381847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).