5-nitro-3H-1,3-oxazol-2-one

C3H2N2O4 — CID 139695934

IUPAC5-nitro-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])o1
InChIInChI=1S/C3H2N2O4/c6-3-4-1-2(9-3)5(7)8/h1H,(H,4,6)
InChIKeyBGLMUUITJZZZHF-UHFFFAOYSA-N
MW130.06 g/mol
LogP-0.12
Rot. Bonds1

About 5-nitro-3H-1,3-oxazol-2-one

5-nitro-3H-1,3-oxazol-2-one (PubChem CID 139695934) has the molecular formula C3H2N2O4 and a molecular weight of 130.06 g/mol. Its IUPAC name is 5-nitro-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-nitro-3H-1,3-oxazol-2-one
PubChem CID139695934
Molecular FormulaC3H2N2O4
Molecular Weight130.06 g/mol
Exact Mass130.00
IUPAC Name5-nitro-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])o1
InChIInChI=1S/C3H2N2O4/c6-3-4-1-2(9-3)5(7)8/h1H,(H,4,6)
InChIKeyBGLMUUITJZZZHF-UHFFFAOYSA-N
XLogP-0.12
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.06
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
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'}

Analyze 5-nitro-3H-1,3-oxazol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3H-1,3-oxazol-2-one?
The IUPAC name of 5-nitro-3H-1,3-oxazol-2-one (CID 139695934) is 5-nitro-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-nitro-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-nitro-3H-1,3-oxazol-2-one is O=c1[nH]cc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-3H-1,3-oxazol-2-one?
The InChIKey is BGLMUUITJZZZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O4/c6-3-4-1-2(9-3)5(7)8/h1H,(H,4,6).
What are the key properties of 5-nitro-3H-1,3-oxazol-2-one?
5-nitro-3H-1,3-oxazol-2-one has a molecular weight of 130.06 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3H-1,3-oxazol-2-one is sourced from PubChem (CID 139695934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).