3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile

C9H9NO3 — CID 117277913

IUPAC3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile
SMILESCOc1c(O)cc(CO)cc1C#N
InChIInChI=1S/C9H9NO3/c1-13-9-7(4-10)2-6(5-11)3-8(9)12/h2-3,11-12H,5H2,1H3
InChIKeyXIQOMJNBKULPJS-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.76
Rot. Bonds2

About 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile

3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile (PubChem CID 117277913) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile
PubChem CID117277913
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile
SMILESCOc1c(O)cc(CO)cc1C#N
InChIInChI=1S/C9H9NO3/c1-13-9-7(4-10)2-6(5-11)3-8(9)12/h2-3,11-12H,5H2,1H3
InChIKeyXIQOMJNBKULPJS-UHFFFAOYSA-N
XLogP0.76
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminooxymethyl)-3-hydroxy-2-methoxybenzonitrile
CID 117284338
3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile
CID 117313902
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
[3,5-bis(hydroxymethyl)-4-methoxyphenyl]methanol
CID 154087943
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
CID 135742992
5-(3-amino-1H-pyrazol-5-yl)-3-hydroxy-2-methoxybenzonitrile
CID 117332213
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
CID 117398262
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
5-(2-aminooxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294814

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile?
The IUPAC name of 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile (CID 117277913) is 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile?
The canonical SMILES for 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile is COc1c(O)cc(CO)cc1C#N.
What is the InChIKey of 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile?
The InChIKey is XIQOMJNBKULPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-9-7(4-10)2-6(5-11)3-8(9)12/h2-3,11-12H,5H2,1H3.
What are the key properties of 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile?
3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile has a molecular weight of 179.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 117277913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).