2-[(4-nitrophenoxy)methyl]oxirane

C9H9NO4 — CID 21327

IUPAC2-[(4-nitrophenoxy)methyl]oxirane
SMILESO=[N+]([O-])c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
InChIKeyFPIGOBKNDYAZTP-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.37
Rot. Bonds4

About 2-[(4-nitrophenoxy)methyl]oxirane

2-[(4-nitrophenoxy)methyl]oxirane (PubChem CID 21327) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-[(4-nitrophenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(4-nitrophenoxy)methyl]oxirane
PubChem CID21327
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-[(4-nitrophenoxy)methyl]oxirane
SMILESO=[N+]([O-])c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
InChIKeyFPIGOBKNDYAZTP-UHFFFAOYSA-N
XLogP1.37
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-Nitroanisole
CID 7485
4-Nitrophenetol
CID 7495
4-Nitrophenyl Acetate
CID 13243
p-Nitrophenyl beta-D-galactopyranoside
CID 65115
1-Nitro-4-phenoxybenzene
CID 12110
4-Nitrophenyl butyrate
CID 75834
1,1'-Oxybis(4-nitrobenzene)
CID 7568
(4-Nitrophenoxy)acetic acid
CID 15720
p-nitrophenyl alpha-D-glucopyranoside
CID 92969
2-Nitrophenetole
CID 11889
2,4-Dinitrophenetole
CID 11887
p-Nitrophenyl beta-D-glucopyranoside
CID 92930

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenoxy)methyl]oxirane?
The IUPAC name of 2-[(4-nitrophenoxy)methyl]oxirane (CID 21327) is 2-[(4-nitrophenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(4-nitrophenoxy)methyl]oxirane?
The canonical SMILES for 2-[(4-nitrophenoxy)methyl]oxirane is O=[N+]([O-])c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[(4-nitrophenoxy)methyl]oxirane?
The InChIKey is FPIGOBKNDYAZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2.
What are the key properties of 2-[(4-nitrophenoxy)methyl]oxirane?
2-[(4-nitrophenoxy)methyl]oxirane has a molecular weight of 195.17 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenoxy)methyl]oxirane is sourced from PubChem (CID 21327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).