4-[(2-iodoanilino)methyl]benzene-1,2,3-triol

C13H12INO3 — CID 103953913

IUPAC4-[(2-iodoanilino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNc2ccccc2I)c(O)c1O
InChIInChI=1S/C13H12INO3/c14-9-3-1-2-4-10(9)15-7-8-5-6-11(16)13(18)12(8)17/h1-6,15-18H,7H2
InChIKeySTAIPCWJRGTHPB-UHFFFAOYSA-N
MW357.15 g/mol
LogP3.02
Rot. Bonds3

About 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol

4-[(2-iodoanilino)methyl]benzene-1,2,3-triol (PubChem CID 103953913) has the molecular formula C13H12INO3 and a molecular weight of 357.15 g/mol. Its IUPAC name is 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(2-iodoanilino)methyl]benzene-1,2,3-triol
PubChem CID103953913
Molecular FormulaC13H12INO3
Molecular Weight357.15 g/mol
Exact Mass356.99
IUPAC Name4-[(2-iodoanilino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNc2ccccc2I)c(O)c1O
InChIInChI=1S/C13H12INO3/c14-9-3-1-2-4-10(9)15-7-8-5-6-11(16)13(18)12(8)17/h1-6,15-18H,7H2
InChIKeySTAIPCWJRGTHPB-UHFFFAOYSA-N
XLogP3.02
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 103953912
4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220
4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol
CID 107730732
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
2-[(2-iodoanilino)methyl]-6-methylpyridin-3-ol
CID 79162332
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
4-[(2-iodoanilino)methyl]-2-methoxyphenol
CID 28978282
N-[(2-chloro-4-methylphenyl)methyl]-2-iodoaniline
CID 106862253
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858
2-(2-iodoanilino)ethanol
CID 28978311
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol (CID 103953913) is 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol is Oc1ccc(CNc2ccccc2I)c(O)c1O.
What is the InChIKey of 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol?
The InChIKey is STAIPCWJRGTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO3/c14-9-3-1-2-4-10(9)15-7-8-5-6-11(16)13(18)12(8)17/h1-6,15-18H,7H2.
What are the key properties of 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol?
4-[(2-iodoanilino)methyl]benzene-1,2,3-triol has a molecular weight of 357.15 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodoanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).