2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile

C9H9NO2 — CID 57015776

IUPAC2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile
SMILESN#CCc1cc(O)cc(CO)c1
InChIInChI=1S/C9H9NO2/c10-2-1-7-3-8(6-11)5-9(12)4-7/h3-5,11-12H,1,6H2
InChIKeyRSMBEOXWGGGUCL-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.95
Rot. Bonds2

About 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile

2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile (PubChem CID 57015776) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile
PubChem CID57015776
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile
SMILESN#CCc1cc(O)cc(CO)c1
InChIInChI=1S/C9H9NO2/c10-2-1-7-3-8(6-11)5-9(12)4-7/h3-5,11-12H,1,6H2
InChIKeyRSMBEOXWGGGUCL-UHFFFAOYSA-N
XLogP0.95
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile (CID 57015776) is 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile is N#CCc1cc(O)cc(CO)c1.
What is the InChIKey of 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile?
The InChIKey is RSMBEOXWGGGUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-2-1-7-3-8(6-11)5-9(12)4-7/h3-5,11-12H,1,6H2.
What are the key properties of 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile?
2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-5-(hydroxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 57015776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).