3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol

C16H18I2N2O4 — CID 129289028

IUPAC3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol
SMILESOc1cc(CCNI)cc(-c2cc(CCNI)cc(O)c2O)c1O
InChIInChI=1S/C16H18I2N2O4/c17-19-3-1-9-5-11(15(23)13(21)7-9)12-6-10(2-4-20-18)8-14(22)16(12)24/h5-8,19-24H,1-4H2
InChIKeyLEAPAIVGWWZHNI-UHFFFAOYSA-N
MW556.14 g/mol
LogP3.14
Rot. Bonds7

About 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol

3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol (PubChem CID 129289028) has the molecular formula C16H18I2N2O4 and a molecular weight of 556.14 g/mol. Its IUPAC name is 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol
PubChem CID129289028
Molecular FormulaC16H18I2N2O4
Molecular Weight556.14 g/mol
Exact Mass555.94
IUPAC Name3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol
SMILESOc1cc(CCNI)cc(-c2cc(CCNI)cc(O)c2O)c1O
InChIInChI=1S/C16H18I2N2O4/c17-19-3-1-9-5-11(15(23)13(21)7-9)12-6-10(2-4-20-18)8-14(22)16(12)24/h5-8,19-24H,1-4H2
InChIKeyLEAPAIVGWWZHNI-UHFFFAOYSA-N
XLogP3.14
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol?
The IUPAC name of 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol (CID 129289028) is 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol is Oc1cc(CCNI)cc(-c2cc(CCNI)cc(O)c2O)c1O.
What is the InChIKey of 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol?
The InChIKey is LEAPAIVGWWZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18I2N2O4/c17-19-3-1-9-5-11(15(23)13(21)7-9)12-6-10(2-4-20-18)8-14(22)16(12)24/h5-8,19-24H,1-4H2.
What are the key properties of 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol?
3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol has a molecular weight of 556.14 g/mol, XLogP of 3.14, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxy-5-[2-(iodoamino)ethyl]phenyl]-5-[2-(iodoamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 129289028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).