3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile

C17H25NO2 — CID 171871434

IUPAC3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
SMILESCC(C)(C)c1cc(C(O)C(O)C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C17H25NO2/c1-16(2,3)12-7-11(15(20)14(19)10-18)8-13(9-12)17(4,5)6/h7-9,14-15,19-20H,1-6H3
InChIKeyCKSZQKYQKNMKLI-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.20
Rot. Bonds2

About 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile

3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871434) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871434
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
SMILESCC(C)(C)c1cc(C(O)C(O)C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C17H25NO2/c1-16(2,3)12-7-11(15(20)14(19)10-18)8-13(9-12)17(4,5)6/h7-9,14-15,19-20H,1-6H3
InChIKeyCKSZQKYQKNMKLI-UHFFFAOYSA-N
XLogP3.20
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile 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

3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170821080
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2-(3-bromo-5-tert-butylphenyl)propanedinitrile
CID 12964451
4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
CID 171870810
2,3-dihydroxy-3-(3-hydroxyphenyl)propanenitrile
CID 171869668
2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
CID 171871551
2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
CID 171870065
3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile
CID 171871582
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
3,5-ditert-butylbenzonitrile
CID 3682565
(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol
CID 177493837

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile (CID 171871434) is 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile is CC(C)(C)c1cc(C(O)C(O)C#N)cc(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is CKSZQKYQKNMKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-16(2,3)12-7-11(15(20)14(19)10-18)8-13(9-12)17(4,5)6/h7-9,14-15,19-20H,1-6H3.
What are the key properties of 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile?
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 275.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).