1-nitroazetidine

C3H6N2O2 — CID 15210332

IUPAC1-nitroazetidine
SMILESO=[N+]([O-])N1CCC1
InChIInChI=1S/C3H6N2O2/c6-5(7)4-2-1-3-4/h1-3H2
InChIKeyBIJAAFCBELSGAS-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.12
Rot. Bonds1

About 1-nitroazetidine

1-nitroazetidine (PubChem CID 15210332) has the molecular formula C3H6N2O2 and a molecular weight of 102.09 g/mol. Its IUPAC name is 1-nitroazetidine.

Molecular Properties

Compound Name1-nitroazetidine
PubChem CID15210332
Molecular FormulaC3H6N2O2
Molecular Weight102.09 g/mol
Exact Mass102.04
IUPAC Name1-nitroazetidine
SMILESO=[N+]([O-])N1CCC1
InChIInChI=1S/C3H6N2O2/c6-5(7)4-2-1-3-4/h1-3H2
InChIKeyBIJAAFCBELSGAS-UHFFFAOYSA-N
XLogP-0.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-nitroazetidine?
The IUPAC name of 1-nitroazetidine (CID 15210332) is 1-nitroazetidine.
What is the SMILES notation for 1-nitroazetidine?
The canonical SMILES for 1-nitroazetidine is O=[N+]([O-])N1CCC1.
What is the InChIKey of 1-nitroazetidine?
The InChIKey is BIJAAFCBELSGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O2/c6-5(7)4-2-1-3-4/h1-3H2.
What are the key properties of 1-nitroazetidine?
1-nitroazetidine has a molecular weight of 102.09 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroazetidine is sourced from PubChem (CID 15210332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).