4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol

C12H15BrN2O4 — CID 103588693

IUPAC4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(Br)cc(OCC2(O)CCNCC2)c1
InChIInChI=1S/C12H15BrN2O4/c13-9-5-10(15(17)18)7-11(6-9)19-8-12(16)1-3-14-4-2-12/h5-7,14,16H,1-4,8H2
InChIKeyOQMBZGGHOWCKAA-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.85
Rot. Bonds4

About 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol

4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol (PubChem CID 103588693) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol
PubChem CID103588693
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(Br)cc(OCC2(O)CCNCC2)c1
InChIInChI=1S/C12H15BrN2O4/c13-9-5-10(15(17)18)7-11(6-9)19-8-12(16)1-3-14-4-2-12/h5-7,14,16H,1-4,8H2
InChIKeyOQMBZGGHOWCKAA-UHFFFAOYSA-N
XLogP1.85
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.85
H-Bond Donors ≤ 52
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

1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 103589253
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
4-[(3,5-dimethoxyphenoxy)methyl]piperidin-4-ol
CID 81042741
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
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
4-[(4-fluoro-2-nitrophenoxy)methyl]piperidin-4-ol
CID 81041016

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol?
The IUPAC name of 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol (CID 103588693) is 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol?
The canonical SMILES for 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol is O=[N+]([O-])c1cc(Br)cc(OCC2(O)CCNCC2)c1.
What is the InChIKey of 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol?
The InChIKey is OQMBZGGHOWCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c13-9-5-10(15(17)18)7-11(6-9)19-8-12(16)1-3-14-4-2-12/h5-7,14,16H,1-4,8H2.
What are the key properties of 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol?
4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol has a molecular weight of 331.17 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitrophenoxy)methyl]piperidin-4-ol is sourced from PubChem (CID 103588693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).