2,3-dihydroxy-3-(4-methylphenyl)propanenitrile

C10H11NO2 — CID 171869656

IUPAC2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C10H11NO2/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,9-10,12-13H,1H3
InChIKeyLAMKWQABRCNMCB-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.91
Rot. Bonds2

About 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile

2,3-dihydroxy-3-(4-methylphenyl)propanenitrile (PubChem CID 171869656) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
PubChem CID171869656
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C10H11NO2/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,9-10,12-13H,1H3
InChIKeyLAMKWQABRCNMCB-UHFFFAOYSA-N
XLogP0.91
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.91
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-methylphenyl)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-prop-1-en-2-ylphenyl)propanenitrile
CID 171870065
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870245
3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
CID 171871202
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-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
2-(4-methylphenyl)-2-sulfanylacetonitrile
CID 23207846
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile (CID 171869656) is 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile is Cc1ccc(C(O)C(O)C#N)cc1.
What is the InChIKey of 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile?
The InChIKey is LAMKWQABRCNMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-2-4-8(5-3-7)10(13)9(12)6-11/h2-5,9-10,12-13H,1H3.
What are the key properties of 2,3-dihydroxy-3-(4-methylphenyl)propanenitrile?
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile has a molecular weight of 177.20 g/mol, XLogP of 0.91, 2 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-methylphenyl)propanenitrile is sourced from PubChem (CID 171869656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).