Mandelonitrile

C8H7NO — CID 10758

IUPAC2-hydroxy-2-phenylacetonitrile
SMILESC1=CC=C(C=C1)C(C#N)O
InChIInChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
InChIKeyNNICRUQPODTGRU-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.00
Rot. Bonds1

About Mandelonitrile

Mandelonitrile (PubChem CID 10758) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 2-hydroxy-2-phenylacetonitrile.

Molecular Properties

Compound NameMandelonitrile
PubChem CID10758
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name2-hydroxy-2-phenylacetonitrile
SMILESC1=CC=C(C=C1)C(C#N)O
InChIInChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
InChIKeyNNICRUQPODTGRU-UHFFFAOYSA-N
XLogP1.00
TPSA44.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity141

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Alcohol
CID 244
1-Phenylethanol
CID 7409
1-Phenyl-1-propanol
CID 7147
Fenipentol
CID 3338
Benzhydrol
CID 7037
1-Phenyl-1,2-ethanediol
CID 7149
p,alpha-DIMETHYLBENZYL ALCOHOL
CID 10817
1-Phenylethanol, (S)-
CID 443135
1-Phenylethanol, (R)-
CID 637516
(S)-Mandelonitrile
CID 439767
Mandelonitrile, (+)-
CID 9548674
alpha,4-Dihydroxybenzeneacetonitrile
CID 166768

Frequently Asked Questions

What is the IUPAC name of Mandelonitrile?
The IUPAC name of Mandelonitrile (CID 10758) is 2-hydroxy-2-phenylacetonitrile.
What is the SMILES notation for Mandelonitrile?
The canonical SMILES for Mandelonitrile is C1=CC=C(C=C1)C(C#N)O.
What is the InChIKey of Mandelonitrile?
The InChIKey is NNICRUQPODTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H.
What are the key properties of Mandelonitrile?
Mandelonitrile has a molecular weight of 133.15 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Mandelonitrile is sourced from PubChem (CID 10758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).