2-[(3-nitrophenyl)methyl]oxirane

C9H9NO3 — CID 15181939

IUPAC2-[(3-nitrophenyl)methyl]oxirane
SMILESO=[N+]([O-])c1cccc(CC2CO2)c1
InChIInChI=1S/C9H9NO3/c11-10(12)8-3-1-2-7(4-8)5-9-6-13-9/h1-4,9H,5-6H2
InChIKeyPKBJXRSEXNRPBI-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.54
Rot. Bonds3

About 2-[(3-nitrophenyl)methyl]oxirane

2-[(3-nitrophenyl)methyl]oxirane (PubChem CID 15181939) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]oxirane
PubChem CID15181939
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-[(3-nitrophenyl)methyl]oxirane
SMILESO=[N+]([O-])c1cccc(CC2CO2)c1
InChIInChI=1S/C9H9NO3/c11-10(12)8-3-1-2-7(4-8)5-9-6-13-9/h1-4,9H,5-6H2
InChIKeyPKBJXRSEXNRPBI-UHFFFAOYSA-N
XLogP1.54
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.54
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

4-[(3-nitrophenyl)methyl]-1,3-dioxolane
CID 54218726
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
[5-methyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81213298
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
CID 142108998
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
oxiran-2-ylmethyl 3-nitrobenzenesulfinate
CID 142598067
1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene
CID 59552253
2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane
CID 21289643
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]oxirane?
The IUPAC name of 2-[(3-nitrophenyl)methyl]oxirane (CID 15181939) is 2-[(3-nitrophenyl)methyl]oxirane.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]oxirane?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]oxirane is O=[N+]([O-])c1cccc(CC2CO2)c1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]oxirane?
The InChIKey is PKBJXRSEXNRPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-10(12)8-3-1-2-7(4-8)5-9-6-13-9/h1-4,9H,5-6H2.
What are the key properties of 2-[(3-nitrophenyl)methyl]oxirane?
2-[(3-nitrophenyl)methyl]oxirane has a molecular weight of 179.18 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]oxirane is sourced from PubChem (CID 15181939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).