Mandelonitrile, (+)-

C8H7NO — CID 9548674

IUPAC(2R)-2-hydroxy-2-phenylacetonitrile
SMILESC1=CC=C(C=C1)[C@H](C#N)O
InChIInChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1
InChIKeyNNICRUQPODTGRU-QMMMGPOBSA-N
MW133.15 g/mol
LogP1.00
Rot. Bonds1

About Mandelonitrile, (+)-

Mandelonitrile, (+)- (PubChem CID 9548674) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-phenylacetonitrile.

Molecular Properties

Compound NameMandelonitrile, (+)-
PubChem CID9548674
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name(2R)-2-hydroxy-2-phenylacetonitrile
SMILESC1=CC=C(C=C1)[C@H](C#N)O
InChIInChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1
InChIKeyNNICRUQPODTGRU-QMMMGPOBSA-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
Mandelonitrile
CID 10758
Benzhydrol
CID 7037
1-Phenyl-1,2-ethanediol
CID 7149
p,alpha-DIMETHYLBENZYL ALCOHOL
CID 10817
1-Phenylethanol, (R)-
CID 637516
1-Phenylethanol, (S)-
CID 443135
(S)-Mandelonitrile
CID 439767
alpha-Ethynylbenzenemethanol
CID 20155

Frequently Asked Questions

What is the IUPAC name of Mandelonitrile, (+)-?
The IUPAC name of Mandelonitrile, (+)- (CID 9548674) is (2R)-2-hydroxy-2-phenylacetonitrile.
What is the SMILES notation for Mandelonitrile, (+)-?
The canonical SMILES for Mandelonitrile, (+)- is C1=CC=C(C=C1)[C@H](C#N)O.
What is the InChIKey of Mandelonitrile, (+)-?
The InChIKey is NNICRUQPODTGRU-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1.
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 9548674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).