2-nitrooxirane-2,3-diol

C2H3NO5 — CID 156688555

IUPAC2-nitrooxirane-2,3-diol
SMILESO=[N+]([O-])C1(O)OC1O
InChIInChI=1S/C2H3NO5/c4-1-2(5,8-1)3(6)7/h1,4-5H
InChIKeyLWCYUVJGPCMRND-UHFFFAOYSA-N
MW121.05 g/mol
LogP-1.74
Rot. Bonds1

About 2-nitrooxirane-2,3-diol

2-nitrooxirane-2,3-diol (PubChem CID 156688555) has the molecular formula C2H3NO5 and a molecular weight of 121.05 g/mol. Its IUPAC name is 2-nitrooxirane-2,3-diol.

Molecular Properties

Compound Name2-nitrooxirane-2,3-diol
PubChem CID156688555
Molecular FormulaC2H3NO5
Molecular Weight121.05 g/mol
Exact Mass121.00
IUPAC Name2-nitrooxirane-2,3-diol
SMILESO=[N+]([O-])C1(O)OC1O
InChIInChI=1S/C2H3NO5/c4-1-2(5,8-1)3(6)7/h1,4-5H
InChIKeyLWCYUVJGPCMRND-UHFFFAOYSA-N
XLogP-1.74
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.05
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-nitrooxirane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5R)-5-nitrooxane-2,3,4,5-tetrol
CID 135334074
(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol
CID 123247106
(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
CID 174923244
6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol
CID 170054834
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol
CID 102205245
[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
CID 174690722
4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid
CID 6454595
(1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
CID 51358852
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;nitric acid
CID 141402236
1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141316475
(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
CID 41010642

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxirane-2,3-diol?
The IUPAC name of 2-nitrooxirane-2,3-diol (CID 156688555) is 2-nitrooxirane-2,3-diol.
What is the SMILES notation for 2-nitrooxirane-2,3-diol?
The canonical SMILES for 2-nitrooxirane-2,3-diol is O=[N+]([O-])C1(O)OC1O.
What is the InChIKey of 2-nitrooxirane-2,3-diol?
The InChIKey is LWCYUVJGPCMRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO5/c4-1-2(5,8-1)3(6)7/h1,4-5H.
What are the key properties of 2-nitrooxirane-2,3-diol?
2-nitrooxirane-2,3-diol has a molecular weight of 121.05 g/mol, XLogP of -1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxirane-2,3-diol is sourced from PubChem (CID 156688555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).