acetic acid;3-iodobenzene-1,2-diol

C10H13IO6 — CID 71350650

IUPACacetic acid;3-iodobenzene-1,2-diol
SMILESCC(=O)O.CC(=O)O.Oc1cccc(I)c1O
InChIInChI=1S/C6H5IO2.2C2H4O2/c7-4-2-1-3-5(8)6(4)9;2*1-2(3)4/h1-3,8-9H;2*1H3,(H,3,4)
InChIKeyFHOQRDGXVINLMD-UHFFFAOYSA-N
MW356.11 g/mol
LogP1.88
Rot. Bonds

About acetic acid;3-iodobenzene-1,2-diol

acetic acid;3-iodobenzene-1,2-diol (PubChem CID 71350650) has the molecular formula C10H13IO6 and a molecular weight of 356.11 g/mol. Its IUPAC name is acetic acid;3-iodobenzene-1,2-diol.

Molecular Properties

Compound Nameacetic acid;3-iodobenzene-1,2-diol
PubChem CID71350650
Molecular FormulaC10H13IO6
Molecular Weight356.11 g/mol
Exact Mass355.98
IUPAC Nameacetic acid;3-iodobenzene-1,2-diol
SMILESCC(=O)O.CC(=O)O.Oc1cccc(I)c1O
InChIInChI=1S/C6H5IO2.2C2H4O2/c7-4-2-1-3-5(8)6(4)9;2*1-2(3)4/h1-3,8-9H;2*1H3,(H,3,4)
InChIKeyFHOQRDGXVINLMD-UHFFFAOYSA-N
XLogP1.88
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.11
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-2-(2-hydroxy-3-iodophenyl)acetic acid
CID 66513231
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
benzene-1,2,3-triol
CID 87074018
acetic acid;phenol
CID 70537927
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733
CID 155601525
CID 155601525
acetic acid;phenanthrene-9,10-diol
CID 71435568
2-[(2-hydroxy-3-iodobenzoyl)amino]acetic acid
CID 163099748
2-iodophenol
CID 10784
3-amino-3-(2-hydroxy-3-iodophenyl)propanoic acid
CID 130141983
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
iodobenzene;propan-2-one
CID 159413459

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-iodobenzene-1,2-diol?
The IUPAC name of acetic acid;3-iodobenzene-1,2-diol (CID 71350650) is acetic acid;3-iodobenzene-1,2-diol.
What is the SMILES notation for acetic acid;3-iodobenzene-1,2-diol?
The canonical SMILES for acetic acid;3-iodobenzene-1,2-diol is CC(=O)O.CC(=O)O.Oc1cccc(I)c1O.
What is the InChIKey of acetic acid;3-iodobenzene-1,2-diol?
The InChIKey is FHOQRDGXVINLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO2.2C2H4O2/c7-4-2-1-3-5(8)6(4)9;2*1-2(3)4/h1-3,8-9H;2*1H3,(H,3,4).
What are the key properties of acetic acid;3-iodobenzene-1,2-diol?
acetic acid;3-iodobenzene-1,2-diol has a molecular weight of 356.11 g/mol, XLogP of 1.88, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-iodobenzene-1,2-diol is sourced from PubChem (CID 71350650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).