2-methyl-2-nitro-3-phenyloxirane

C9H9NO3 — CID 10877709

IUPAC2-methyl-2-nitro-3-phenyloxirane
SMILESCC1([N+](=O)[O-])OC1c1ccccc1
InChIInChI=1S/C9H9NO3/c1-9(10(11)12)8(13-9)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyCTRGNPUSQYYAAE-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.75
Rot. Bonds2

About 2-methyl-2-nitro-3-phenyloxirane

2-methyl-2-nitro-3-phenyloxirane (PubChem CID 10877709) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-methyl-2-nitro-3-phenyloxirane.

Molecular Properties

Compound Name2-methyl-2-nitro-3-phenyloxirane
PubChem CID10877709
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-methyl-2-nitro-3-phenyloxirane
SMILESCC1([N+](=O)[O-])OC1c1ccccc1
InChIInChI=1S/C9H9NO3/c1-9(10(11)12)8(13-9)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyCTRGNPUSQYYAAE-UHFFFAOYSA-N
XLogP1.75
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.75
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-2-nitro-3-phenyloxirane?
The IUPAC name of 2-methyl-2-nitro-3-phenyloxirane (CID 10877709) is 2-methyl-2-nitro-3-phenyloxirane.
What is the SMILES notation for 2-methyl-2-nitro-3-phenyloxirane?
The canonical SMILES for 2-methyl-2-nitro-3-phenyloxirane is CC1([N+](=O)[O-])OC1c1ccccc1.
What is the InChIKey of 2-methyl-2-nitro-3-phenyloxirane?
The InChIKey is CTRGNPUSQYYAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-9(10(11)12)8(13-9)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of 2-methyl-2-nitro-3-phenyloxirane?
2-methyl-2-nitro-3-phenyloxirane has a molecular weight of 179.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitro-3-phenyloxirane is sourced from PubChem (CID 10877709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).