4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile

C12H15NO3 — CID 117315555

IUPAC4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
SMILESCOc1cc(O)c(C(C)(C)CO)cc1C#N
InChIInChI=1S/C12H15NO3/c1-12(2,7-14)9-4-8(6-13)11(16-3)5-10(9)15/h4-5,14-15H,7H2,1-3H3
InChIKeyGWGUCXOSDTVEII-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.54
Rot. Bonds3

About 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile

4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile (PubChem CID 117315555) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
PubChem CID117315555
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
SMILESCOc1cc(O)c(C(C)(C)CO)cc1C#N
InChIInChI=1S/C12H15NO3/c1-12(2,7-14)9-4-8(6-13)11(16-3)5-10(9)15/h4-5,14-15H,7H2,1-3H3
InChIKeyGWGUCXOSDTVEII-UHFFFAOYSA-N
XLogP1.54
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(1-hydroxy-2-methylpropan-2-yl)-5-methoxyphenol
CID 117439695
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid
CID 117353068
4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
CID 117295775
4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile
CID 117297311
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117445820
2-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117379562
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
CID 117319522
5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
CID 131285021
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
The IUPAC name of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile (CID 117315555) is 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
The canonical SMILES for 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile is COc1cc(O)c(C(C)(C)CO)cc1C#N.
What is the InChIKey of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
The InChIKey is GWGUCXOSDTVEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,7-14)9-4-8(6-13)11(16-3)5-10(9)15/h4-5,14-15H,7H2,1-3H3.
What are the key properties of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 117315555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).