nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane

C12H15NO5 — CID 88773027

IUPACnitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C6H10O3/c8-7(9)6-4-2-1-3-5-6;1(5-3-8-5)7-2-6-4-9-6/h1-5H;5-6H,1-4H2
InChIKeyBNJAHPRTRFBGJU-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.40
Rot. Bonds5

About nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane

nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 88773027) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Namenitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID88773027
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namenitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C6H10O3/c8-7(9)6-4-2-1-3-5-6;1(5-3-8-5)7-2-6-4-9-6/h1-5H;5-6H,1-4H2
InChIKeyBNJAHPRTRFBGJU-UHFFFAOYSA-N
XLogP1.40
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
aniline;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158083266
2-(oxiran-2-ylmethoxymethyl)oxirane;phenylphosphane
CID 162075720
bromobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88618664
2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
CID 142108998
oxiran-2-ylmethyl 3-nitrobenzenesulfinate
CID 142598067
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702

Frequently Asked Questions

What is the IUPAC name of nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 88773027) is nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is BNJAHPRTRFBGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C6H10O3/c8-7(9)6-4-2-1-3-5-6;1(5-3-8-5)7-2-6-4-9-6/h1-5H;5-6H,1-4H2.
What are the key properties of nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane?
nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 253.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 88773027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).