2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane

C12H13NO6 — CID 10264953

IUPAC2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1ccc(OCC2CO2)cc1C1OCCO1
InChIInChI=1S/C12H13NO6/c14-13(15)11-2-1-8(18-6-9-7-19-9)5-10(11)12-16-3-4-17-12/h1-2,5,9,12H,3-4,6-7H2
InChIKeyUHFXHJYDHIHZGM-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.42
Rot. Bonds5

About 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane

2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane (PubChem CID 10264953) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
PubChem CID10264953
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1ccc(OCC2CO2)cc1C1OCCO1
InChIInChI=1S/C12H13NO6/c14-13(15)11-2-1-8(18-6-9-7-19-9)5-10(11)12-16-3-4-17-12/h1-2,5,9,12H,3-4,6-7H2
InChIKeyUHFXHJYDHIHZGM-UHFFFAOYSA-N
XLogP1.42
TPSA83.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate
CID 54214570
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol
CID 148511995
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
2-[[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]methyl]oxirane
CID 71387086
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane
CID 160718602
6-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
CID 123641845
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane?
The IUPAC name of 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane (CID 10264953) is 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane is O=[N+]([O-])c1ccc(OCC2CO2)cc1C1OCCO1.
What is the InChIKey of 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane?
The InChIKey is UHFXHJYDHIHZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-13(15)11-2-1-8(18-6-9-7-19-9)5-10(11)12-16-3-4-17-12/h1-2,5,9,12H,3-4,6-7H2.
What are the key properties of 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane?
2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane has a molecular weight of 267.24 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane is sourced from PubChem (CID 10264953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).