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

C13H12INO2 — CID 28978220

IUPAC4-[(2-iodoanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccccc2I)cc1O
InChIInChI=1S/C13H12INO2/c14-10-3-1-2-4-11(10)15-8-9-5-6-12(16)13(17)7-9/h1-7,15-17H,8H2
InChIKeyHOEKVSBEXTYFSB-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.31
Rot. Bonds3

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

4-[(2-iodoanilino)methyl]benzene-1,2-diol (PubChem CID 28978220) has the molecular formula C13H12INO2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 4-[(2-iodoanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-iodoanilino)methyl]benzene-1,2-diol
PubChem CID28978220
Molecular FormulaC13H12INO2
Molecular Weight341.15 g/mol
Exact Mass340.99
IUPAC Name4-[(2-iodoanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccccc2I)cc1O
InChIInChI=1S/C13H12INO2/c14-10-3-1-2-4-11(10)15-8-9-5-6-12(16)13(17)7-9/h1-7,15-17H,8H2
InChIKeyHOEKVSBEXTYFSB-UHFFFAOYSA-N
XLogP3.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.31
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]-2-methoxyphenol
CID 28978282
4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol
CID 114259322
4-[(2-iodoanilino)methyl]benzene-1,2,3-triol
CID 103953913
2-iodo-N-[(4-methylphenyl)methyl]aniline
CID 28878568
N-[(4-chloro-3-fluorophenyl)methyl]-2-iodoaniline
CID 63422009
4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol
CID 43739197
4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
2-iodo-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 28878595
N-[[3-(difluoromethyl)phenyl]methyl]-2-iodoaniline
CID 113328691
5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236995
2-[(2-iodoanilino)methyl]-6-methylpyridin-3-ol
CID 79162332

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodoanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2-iodoanilino)methyl]benzene-1,2-diol (CID 28978220) is 4-[(2-iodoanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2-iodoanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2-iodoanilino)methyl]benzene-1,2-diol is Oc1ccc(CNc2ccccc2I)cc1O.
What is the InChIKey of 4-[(2-iodoanilino)methyl]benzene-1,2-diol?
The InChIKey is HOEKVSBEXTYFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO2/c14-10-3-1-2-4-11(10)15-8-9-5-6-12(16)13(17)7-9/h1-7,15-17H,8H2.
What are the key properties of 4-[(2-iodoanilino)methyl]benzene-1,2-diol?
4-[(2-iodoanilino)methyl]benzene-1,2-diol has a molecular weight of 341.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodoanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 28978220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).