2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol

C13H17BrClNO2 — CID 171735669

IUPAC2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol
SMILESCC(C)(C)[C@H](CO)/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)11(7-17)16-6-8-4-9(15)5-10(14)12(8)18/h4-6,11,17-18H,7H2,1-3H3/b16-6+/t11-/m0/s1
InChIKeyMXOZMRZNVOXSMK-MTTUFYGSSA-N
MW334.64 g/mol
LogP3.63
Rot. Bonds3

About 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol

2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol (PubChem CID 171735669) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol
PubChem CID171735669
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol
SMILESCC(C)(C)[C@H](CO)/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)11(7-17)16-6-8-4-9(15)5-10(14)12(8)18/h4-6,11,17-18H,7H2,1-3H3/b16-6+/t11-/m0/s1
InChIKeyMXOZMRZNVOXSMK-MTTUFYGSSA-N
XLogP3.63
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol (CID 171735669) is 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol is CC(C)(C)[C@H](CO)/N=C/c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
The InChIKey is MXOZMRZNVOXSMK-MTTUFYGSSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-13(2,3)11(7-17)16-6-8-4-9(15)5-10(14)12(8)18/h4-6,11,17-18H,7H2,1-3H3/b16-6+/t11-/m0/s1.
What are the key properties of 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol has a molecular weight of 334.64 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol is sourced from PubChem (CID 171735669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).