5-amino-2-(hydroxymethyl)benzonitrile

C8H8N2O — CID 91883278

IUPAC5-amino-2-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(N)ccc1CO
InChIInChI=1S/C8H8N2O/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3,11H,5,10H2
InChIKeyIDPCKLSNGLBYPZ-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.63
Rot. Bonds1

About 5-amino-2-(hydroxymethyl)benzonitrile

5-amino-2-(hydroxymethyl)benzonitrile (PubChem CID 91883278) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 5-amino-2-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(hydroxymethyl)benzonitrile
PubChem CID91883278
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name5-amino-2-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(N)ccc1CO
InChIInChI=1S/C8H8N2O/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3,11H,5,10H2
InChIKeyIDPCKLSNGLBYPZ-UHFFFAOYSA-N
XLogP0.63
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-hydrazinyl-2-(hydroxymethyl)benzonitrile
CID 118807677
2-(hydroxymethyl)-5-methylsulfanylbenzonitrile
CID 91881430
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 107845679
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
[4-amino-2-(3-aminophenyl)phenyl]methanol
CID 68788430
[4-amino-2-(2-aminophenyl)phenyl]methanol
CID 68786238
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200
5-amino-2-propan-2-ylbenzonitrile
CID 118986729

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(hydroxymethyl)benzonitrile?
The IUPAC name of 5-amino-2-(hydroxymethyl)benzonitrile (CID 91883278) is 5-amino-2-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 5-amino-2-(hydroxymethyl)benzonitrile?
The canonical SMILES for 5-amino-2-(hydroxymethyl)benzonitrile is N#Cc1cc(N)ccc1CO.
What is the InChIKey of 5-amino-2-(hydroxymethyl)benzonitrile?
The InChIKey is IDPCKLSNGLBYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3,11H,5,10H2.
What are the key properties of 5-amino-2-(hydroxymethyl)benzonitrile?
5-amino-2-(hydroxymethyl)benzonitrile has a molecular weight of 148.16 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 91883278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).