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

C10H11NO4 — CID 171870100

IUPAC2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(C(O)C(O)C#N)cc1O
InChIInChI=1S/C10H11NO4/c1-15-9-3-2-6(4-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,1H3
InChIKeyFYWPBXDAQPRBKV-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.32
Rot. Bonds3

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

2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile (PubChem CID 171870100) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
PubChem CID171870100
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(C(O)C(O)C#N)cc1O
InChIInChI=1S/C10H11NO4/c1-15-9-3-2-6(4-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,1H3
InChIKeyFYWPBXDAQPRBKV-UHFFFAOYSA-N
XLogP0.32
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10247286
(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171871181
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
CID 171871551
N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 82116395
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005779
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile (CID 171870100) is 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile is COc1ccc(C(O)C(O)C#N)cc1O.
What is the InChIKey of 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile?
The InChIKey is FYWPBXDAQPRBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-15-9-3-2-6(4-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,1H3.
What are the key properties of 2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile?
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile has a molecular weight of 209.20 g/mol, XLogP of 0.32, 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-(3-hydroxy-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 171870100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).