3-nitroazetidine

C3H6N2O2 — CID 67966002

IUPAC3-nitroazetidine
SMILESO=[N+]([O-])C1CNC1
InChIInChI=1S/C3H6N2O2/c6-5(7)3-1-4-2-3/h3-4H,1-2H2
InChIKeyHUDBUXGVPZKSKH-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.77
Rot. Bonds1

About 3-nitroazetidine

3-nitroazetidine (PubChem CID 67966002) has the molecular formula C3H6N2O2 and a molecular weight of 102.09 g/mol. Its IUPAC name is 3-nitroazetidine.

Molecular Properties

Compound Name3-nitroazetidine
PubChem CID67966002
Molecular FormulaC3H6N2O2
Molecular Weight102.09 g/mol
Exact Mass102.04
IUPAC Name3-nitroazetidine
SMILESO=[N+]([O-])C1CNC1
InChIInChI=1S/C3H6N2O2/c6-5(7)3-1-4-2-3/h3-4H,1-2H2
InChIKeyHUDBUXGVPZKSKH-UHFFFAOYSA-N
XLogP-0.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitroazetidine?
The IUPAC name of 3-nitroazetidine (CID 67966002) is 3-nitroazetidine.
What is the SMILES notation for 3-nitroazetidine?
The canonical SMILES for 3-nitroazetidine is O=[N+]([O-])C1CNC1.
What is the InChIKey of 3-nitroazetidine?
The InChIKey is HUDBUXGVPZKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O2/c6-5(7)3-1-4-2-3/h3-4H,1-2H2.
What are the key properties of 3-nitroazetidine?
3-nitroazetidine has a molecular weight of 102.09 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroazetidine is sourced from PubChem (CID 67966002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).