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

C11H13NO3 — CID 117295775

IUPAC4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
SMILESCOc1cc(O)c(C(C)CO)cc1C#N
InChIInChI=1S/C11H13NO3/c1-7(6-13)9-3-8(5-12)11(15-2)4-10(9)14/h3-4,7,13-14H,6H2,1-2H3
InChIKeyNKQKNZUOHJZCRJ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.37
Rot. Bonds3

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

4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile (PubChem CID 117295775) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
PubChem CID117295775
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
SMILESCOc1cc(O)c(C(C)CO)cc1C#N
InChIInChI=1S/C11H13NO3/c1-7(6-13)9-3-8(5-12)11(15-2)4-10(9)14/h3-4,7,13-14H,6H2,1-2H3
InChIKeyNKQKNZUOHJZCRJ-UHFFFAOYSA-N
XLogP1.37
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
5-chloro-2-(1-hydroxypropan-2-yl)-4-methoxyphenol
CID 68794132
5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile
CID 117298364
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
CID 117315555
3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315562
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-(methoxymethyl)phenyl]propan-1-ol
CID 117353545
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
5-hydroxy-2-(1-hydroxypropan-2-yl)-4-methoxybenzaldehyde
CID 117300229

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile?
The IUPAC name of 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile (CID 117295775) is 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile?
The canonical SMILES for 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile is COc1cc(O)c(C(C)CO)cc1C#N.
What is the InChIKey of 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile?
The InChIKey is NKQKNZUOHJZCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(6-13)9-3-8(5-12)11(15-2)4-10(9)14/h3-4,7,13-14H,6H2,1-2H3.
What are the key properties of 4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile?
4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile has a molecular weight of 207.23 g/mol, XLogP of 1.37, 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-hydroxypropan-2-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 117295775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).