2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile

C12H13NO2 — CID 171870065

IUPAC2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
SMILESC=C(C)c1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C12H13NO2/c1-8(2)9-3-5-10(6-4-9)12(15)11(14)7-13/h3-6,11-12,14-15H,1H2,2H3
InChIKeyFFLJPCSPBAWEEM-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.64
Rot. Bonds3

About 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile

2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile (PubChem CID 171870065) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
PubChem CID171870065
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
SMILESC=C(C)c1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C12H13NO2/c1-8(2)9-3-5-10(6-4-9)12(15)11(14)7-13/h3-6,11-12,14-15H,1H2,2H3
InChIKeyFFLJPCSPBAWEEM-UHFFFAOYSA-N
XLogP1.64
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)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

2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870245
3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
CID 171871232
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
CID 171871202
3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871500
2,3-dihydroxy-3-(4-piperidin-1-ylphenyl)propanenitrile
CID 171871508
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
CID 171871163

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile (CID 171870065) is 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile is C=C(C)c1ccc(C(O)C(O)C#N)cc1.
What is the InChIKey of 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile?
The InChIKey is FFLJPCSPBAWEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(2)9-3-5-10(6-4-9)12(15)11(14)7-13/h3-6,11-12,14-15H,1H2,2H3.
What are the key properties of 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile?
2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile has a molecular weight of 203.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile is sourced from PubChem (CID 171870065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).