(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile

C13H9NO — CID 130405485

IUPAC(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile
SMILESN#C[C@H]1O[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C13H9NO/c14-8-12-13(15-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13H/t12-,13-/m1/s1
InChIKeyQFMRANZHBHICAC-CHWSQXEVSA-N
MW195.22 g/mol
LogP2.80
Rot. Bonds1

About (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile

(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile (PubChem CID 130405485) has the molecular formula C13H9NO and a molecular weight of 195.22 g/mol. Its IUPAC name is (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile
PubChem CID130405485
Molecular FormulaC13H9NO
Molecular Weight195.22 g/mol
Exact Mass195.07
IUPAC Name(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile
SMILESN#C[C@H]1O[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C13H9NO/c14-8-12-13(15-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13H/t12-,13-/m1/s1
InChIKeyQFMRANZHBHICAC-CHWSQXEVSA-N
XLogP2.80
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile?
The IUPAC name of (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile (CID 130405485) is (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile.
What is the SMILES notation for (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile?
The canonical SMILES for (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile is N#C[C@H]1O[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile?
The InChIKey is QFMRANZHBHICAC-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H9NO/c14-8-12-13(15-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13H/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile?
(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile has a molecular weight of 195.22 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile is sourced from PubChem (CID 130405485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).