2-methyl-3-naphthalen-2-yl-2-nitrooxirane

C13H11NO3 — CID 141437040

IUPAC2-methyl-3-naphthalen-2-yl-2-nitrooxirane
SMILESCC1([N+](=O)[O-])OC1c1ccc2ccccc2c1
InChIInChI=1S/C13H11NO3/c1-13(14(15)16)12(17-13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3
InChIKeyNJZJAAHJJYAVSX-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.90
Rot. Bonds2

About 2-methyl-3-naphthalen-2-yl-2-nitrooxirane

2-methyl-3-naphthalen-2-yl-2-nitrooxirane (PubChem CID 141437040) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-methyl-3-naphthalen-2-yl-2-nitrooxirane.

Molecular Properties

Compound Name2-methyl-3-naphthalen-2-yl-2-nitrooxirane
PubChem CID141437040
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name2-methyl-3-naphthalen-2-yl-2-nitrooxirane
SMILESCC1([N+](=O)[O-])OC1c1ccc2ccccc2c1
InChIInChI=1S/C13H11NO3/c1-13(14(15)16)12(17-13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3
InChIKeyNJZJAAHJJYAVSX-UHFFFAOYSA-N
XLogP2.90
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-naphthalen-2-yl-2-nitrooxirane?
The IUPAC name of 2-methyl-3-naphthalen-2-yl-2-nitrooxirane (CID 141437040) is 2-methyl-3-naphthalen-2-yl-2-nitrooxirane.
What is the SMILES notation for 2-methyl-3-naphthalen-2-yl-2-nitrooxirane?
The canonical SMILES for 2-methyl-3-naphthalen-2-yl-2-nitrooxirane is CC1([N+](=O)[O-])OC1c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-3-naphthalen-2-yl-2-nitrooxirane?
The InChIKey is NJZJAAHJJYAVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-13(14(15)16)12(17-13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3.
What are the key properties of 2-methyl-3-naphthalen-2-yl-2-nitrooxirane?
2-methyl-3-naphthalen-2-yl-2-nitrooxirane has a molecular weight of 229.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-naphthalen-2-yl-2-nitrooxirane is sourced from PubChem (CID 141437040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).