(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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Related Compounds

6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene
CID 37455
2-(Naphthalen-2-yl)oxirane
CID 30333
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
4-(Oxiran-2-yl)benzonitrile
CID 40494
9-Anthryloxirane
CID 43720
1-Pyrenyloxirane
CID 100333
2-Methoxy-2-(2-naphthyl)acetonitrile
CID 10104166
2-Ethoxy-2-(2-naphthyl)acetonitrile
CID 10262571
2-(2-Naphthyl)-2-(pentyloxy)acetonitrile
CID 10400018
2-(Benzyloxy)-2-(2-naphthyl)acetonitrile
CID 10468522
19-Oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene
CID 154699726
17-Oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene
CID 15629705

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).