2-amino-4-bromophenol;bis(4-bromophenol)

C18H16Br3NO3 — CID 67677051

IUPAC2-amino-4-bromophenol;bis(4-bromophenol)
SMILESNc1cc(Br)ccc1O.Oc1ccc(Br)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C6H6BrNO.2C6H5BrO/c7-4-1-2-6(9)5(8)3-4;2*7-5-1-3-6(8)4-2-5/h1-3,9H,8H2;2*1-4,8H
InChIKeyZCZNHNFICPUVLU-UHFFFAOYSA-N
MW534.04 g/mol
LogP6.05
Rot. Bonds

About 2-amino-4-bromophenol;bis(4-bromophenol)

2-amino-4-bromophenol;bis(4-bromophenol) (PubChem CID 67677051) has the molecular formula C18H16Br3NO3 and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-amino-4-bromophenol;bis(4-bromophenol).

Molecular Properties

Compound Name2-amino-4-bromophenol;bis(4-bromophenol)
PubChem CID67677051
Molecular FormulaC18H16Br3NO3
Molecular Weight534.04 g/mol
Exact Mass530.87
IUPAC Name2-amino-4-bromophenol;bis(4-bromophenol)
SMILESNc1cc(Br)ccc1O.Oc1ccc(Br)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C6H6BrNO.2C6H5BrO/c7-4-1-2-6(9)5(8)3-4;2*7-5-1-3-6(8)4-2-5/h1-3,9H,8H2;2*1-4,8H
InChIKeyZCZNHNFICPUVLU-UHFFFAOYSA-N
XLogP6.05
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromophenol;hydrochloride
CID 46738123
4-bromo-2-iodophenol;4-bromophenol
CID 70001852
2-amino-4-bromophenol;N-(5-bromo-2-hydroxyphenyl)acetamide
CID 121267638
2-amino-4-[(4-bromophenoxy)methyl]phenol
CID 117221968
4-bromo-2-(2-hydroxyphenyl)phenol
CID 11219298
2-(2-amino-4-bromophenyl)-5-bromoaniline
CID 11221538
4-bromo-2-(5-bromo-2-methylphenyl)phenol
CID 170237414
2-amino-5-bromophenol;2-methylpropane
CID 143907828
2-(5-amino-1,2-oxazol-4-yl)-4-bromophenol
CID 117390307
4-bromophenol;propan-2-one
CID 159519673
4-[4-bromo-2-(4-hydroxyphenyl)phenyl]phenol
CID 159686938
4-[4-bromo-2-(4-hydroxyphenyl)phenyl]phenol;methane
CID 159686937

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromophenol;bis(4-bromophenol)?
The IUPAC name of 2-amino-4-bromophenol;bis(4-bromophenol) (CID 67677051) is 2-amino-4-bromophenol;bis(4-bromophenol).
What is the SMILES notation for 2-amino-4-bromophenol;bis(4-bromophenol)?
The canonical SMILES for 2-amino-4-bromophenol;bis(4-bromophenol) is Nc1cc(Br)ccc1O.Oc1ccc(Br)cc1.Oc1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-bromophenol;bis(4-bromophenol)?
The InChIKey is ZCZNHNFICPUVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO.2C6H5BrO/c7-4-1-2-6(9)5(8)3-4;2*7-5-1-3-6(8)4-2-5/h1-3,9H,8H2;2*1-4,8H.
What are the key properties of 2-amino-4-bromophenol;bis(4-bromophenol)?
2-amino-4-bromophenol;bis(4-bromophenol) has a molecular weight of 534.04 g/mol, XLogP of 6.05, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromophenol;bis(4-bromophenol) is sourced from PubChem (CID 67677051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).