4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol

C13H11BrINO2 — CID 114259322

IUPAC4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cc(Br)ccc2I)cc1O
InChIInChI=1S/C13H11BrINO2/c14-9-2-3-10(15)11(6-9)16-7-8-1-4-12(17)13(18)5-8/h1-6,16-18H,7H2
InChIKeyGOSDLHYLUZRNPR-UHFFFAOYSA-N
MW420.04 g/mol
LogP4.08
Rot. Bonds3

About 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol

4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol (PubChem CID 114259322) has the molecular formula C13H11BrINO2 and a molecular weight of 420.04 g/mol. Its IUPAC name is 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol
PubChem CID114259322
Molecular FormulaC13H11BrINO2
Molecular Weight420.04 g/mol
Exact Mass418.90
IUPAC Name4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cc(Br)ccc2I)cc1O
InChIInChI=1S/C13H11BrINO2/c14-9-2-3-10(15)11(6-9)16-7-8-1-4-12(17)13(18)5-8/h1-6,16-18H,7H2
InChIKeyGOSDLHYLUZRNPR-UHFFFAOYSA-N
XLogP4.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.04
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220
4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61059476
5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline
CID 114259317
2-bromo-4-[(5-bromo-2-methylanilino)methyl]phenol
CID 60960746
4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767
4-[(5-bromo-2-methylanilino)methyl]-2-methoxyphenol
CID 43729448
1-(5-bromo-2-iodoanilino)propan-2-ol
CID 130499138
2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
CID 79769373
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid
CID 130593910
4-[(2-iodoanilino)methyl]-2-methoxyphenol
CID 28978282
4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol
CID 28968371

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol (CID 114259322) is 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol is Oc1ccc(CNc2cc(Br)ccc2I)cc1O.
What is the InChIKey of 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol?
The InChIKey is GOSDLHYLUZRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrINO2/c14-9-2-3-10(15)11(6-9)16-7-8-1-4-12(17)13(18)5-8/h1-6,16-18H,7H2.
What are the key properties of 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol?
4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol has a molecular weight of 420.04 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 114259322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).