2-(4-nitrophenyl)-3-propan-2-yloxirane

C11H13NO3 — CID 175233760

IUPAC2-(4-nitrophenyl)-3-propan-2-yloxirane
SMILESCC(C)C1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO3/c1-7(2)10-11(15-10)8-3-5-9(6-4-8)12(13)14/h3-7,10-11H,1-2H3
InChIKeyJLBGEJUNEOABHF-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.69
Rot. Bonds3

About 2-(4-nitrophenyl)-3-propan-2-yloxirane

2-(4-nitrophenyl)-3-propan-2-yloxirane (PubChem CID 175233760) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-propan-2-yloxirane.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-propan-2-yloxirane
PubChem CID175233760
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-(4-nitrophenyl)-3-propan-2-yloxirane
SMILESCC(C)C1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO3/c1-7(2)10-11(15-10)8-3-5-9(6-4-8)12(13)14/h3-7,10-11H,1-2H3
InChIKeyJLBGEJUNEOABHF-UHFFFAOYSA-N
XLogP2.69
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.69
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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Related Compounds

3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
CID 139990623
bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate
CID 87061179
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
trimethyl-[(E)-2-[(2R,3R)-3-(4-nitrophenyl)oxiran-2-yl]ethenyl]silane
CID 101241776
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-isocyanato-3-(4-nitrophenyl)oxirane
CID 134895347
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
CID 23660249
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-propan-2-yloxirane?
The IUPAC name of 2-(4-nitrophenyl)-3-propan-2-yloxirane (CID 175233760) is 2-(4-nitrophenyl)-3-propan-2-yloxirane.
What is the SMILES notation for 2-(4-nitrophenyl)-3-propan-2-yloxirane?
The canonical SMILES for 2-(4-nitrophenyl)-3-propan-2-yloxirane is CC(C)C1OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-propan-2-yloxirane?
The InChIKey is JLBGEJUNEOABHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(2)10-11(15-10)8-3-5-9(6-4-8)12(13)14/h3-7,10-11H,1-2H3.
What are the key properties of 2-(4-nitrophenyl)-3-propan-2-yloxirane?
2-(4-nitrophenyl)-3-propan-2-yloxirane has a molecular weight of 207.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-propan-2-yloxirane is sourced from PubChem (CID 175233760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).