(2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile

C12H9NO — CID 58488955

IUPAC(2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile
SMILESN#C[C@@H](O)c1cccc2ccccc12
InChIInChI=1S/C12H9NO/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,14H/t12-/m1/s1
InChIKeyXDZFFVKVCYLBDP-GFCCVEGCSA-N
MW183.21 g/mol
LogP2.40
Rot. Bonds1

About (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile

(2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile (PubChem CID 58488955) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile
PubChem CID58488955
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name(2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile
SMILESN#C[C@@H](O)c1cccc2ccccc12
InChIInChI=1S/C12H9NO/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,14H/t12-/m1/s1
InChIKeyXDZFFVKVCYLBDP-GFCCVEGCSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile?
The IUPAC name of (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile (CID 58488955) is (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile is N#C[C@@H](O)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile?
The InChIKey is XDZFFVKVCYLBDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H9NO/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,14H/t12-/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile?
(2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile has a molecular weight of 183.21 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 58488955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).