3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile

C12H15NO3 — CID 171900901

IUPAC3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)ccc1C
InChIInChI=1S/C12H15NO3/c1-8-3-4-9(7-11(8)16-2)12(15)10(14)5-6-13/h3-4,7,10,12,14-15H,5H2,1-2H3
InChIKeyDEKCNMWLYGBLNR-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.31
Rot. Bonds4

About 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile

3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile (PubChem CID 171900901) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
PubChem CID171900901
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)ccc1C
InChIInChI=1S/C12H15NO3/c1-8-3-4-9(7-11(8)16-2)12(15)10(14)5-6-13/h3-4,7,10,12,14-15H,5H2,1-2H3
InChIKeyDEKCNMWLYGBLNR-UHFFFAOYSA-N
XLogP1.31
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
CID 171900762
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
2-methoxy-1-(3-methoxy-4-methylphenyl)ethanol
CID 115819121
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
2-(3-methoxy-4-methylphenyl)butan-1-ol
CID 139504441

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile (CID 171900901) is 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile is COc1cc(C(O)C(O)CC#N)ccc1C.
What is the InChIKey of 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile?
The InChIKey is DEKCNMWLYGBLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-3-4-9(7-11(8)16-2)12(15)10(14)5-6-13/h3-4,7,10,12,14-15H,5H2,1-2H3.
What are the key properties of 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile?
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile has a molecular weight of 221.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile is sourced from PubChem (CID 171900901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).