2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile

C10H10INO4 — CID 171871551

IUPAC2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
SMILESCOc1cc(C(O)C(O)C#N)cc(I)c1O
InChIInChI=1S/C10H10INO4/c1-16-8-3-5(2-6(11)10(8)15)9(14)7(13)4-12/h2-3,7,9,13-15H,1H3
InChIKeyONXJYZDBBLIUNQ-UHFFFAOYSA-N
MW335.10 g/mol
LogP0.92
Rot. Bonds3

About 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile

2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile (PubChem CID 171871551) has the molecular formula C10H10INO4 and a molecular weight of 335.10 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
PubChem CID171871551
Molecular FormulaC10H10INO4
Molecular Weight335.10 g/mol
Exact Mass334.97
IUPAC Name2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
SMILESCOc1cc(C(O)C(O)C#N)cc(I)c1O
InChIInChI=1S/C10H10INO4/c1-16-8-3-5(2-6(11)10(8)15)9(14)7(13)4-12/h2-3,7,9,13-15H,1H3
InChIKeyONXJYZDBBLIUNQ-UHFFFAOYSA-N
XLogP0.92
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
CID 131213942
(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
CID 162905725
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile
CID 169441383
4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 4567228
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871119
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828
3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170829256

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile (CID 171871551) is 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile is COc1cc(C(O)C(O)C#N)cc(I)c1O.
What is the InChIKey of 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile?
The InChIKey is ONXJYZDBBLIUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO4/c1-16-8-3-5(2-6(11)10(8)15)9(14)7(13)4-12/h2-3,7,9,13-15H,1H3.
What are the key properties of 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile?
2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile has a molecular weight of 335.10 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile is sourced from PubChem (CID 171871551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).