1-ethyl-3,3-dinitroazetidine

C5H9N3O4 — CID 118700265

IUPAC1-ethyl-3,3-dinitroazetidine
SMILESCCN1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C5H9N3O4/c1-2-6-3-5(4-6,7(9)10)8(11)12/h2-4H2,1H3
InChIKeyKHRDSLXUDDHDMV-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.43
Rot. Bonds3

About 1-ethyl-3,3-dinitroazetidine

1-ethyl-3,3-dinitroazetidine (PubChem CID 118700265) has the molecular formula C5H9N3O4 and a molecular weight of 175.14 g/mol. Its IUPAC name is 1-ethyl-3,3-dinitroazetidine.

Molecular Properties

Compound Name1-ethyl-3,3-dinitroazetidine
PubChem CID118700265
Molecular FormulaC5H9N3O4
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name1-ethyl-3,3-dinitroazetidine
SMILESCCN1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C5H9N3O4/c1-2-6-3-5(4-6,7(9)10)8(11)12/h2-4H2,1H3
InChIKeyKHRDSLXUDDHDMV-UHFFFAOYSA-N
XLogP-0.43
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-dinitroazetidine?
The IUPAC name of 1-ethyl-3,3-dinitroazetidine (CID 118700265) is 1-ethyl-3,3-dinitroazetidine.
What is the SMILES notation for 1-ethyl-3,3-dinitroazetidine?
The canonical SMILES for 1-ethyl-3,3-dinitroazetidine is CCN1CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1-ethyl-3,3-dinitroazetidine?
The InChIKey is KHRDSLXUDDHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4/c1-2-6-3-5(4-6,7(9)10)8(11)12/h2-4H2,1H3.
What are the key properties of 1-ethyl-3,3-dinitroazetidine?
1-ethyl-3,3-dinitroazetidine has a molecular weight of 175.14 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-dinitroazetidine is sourced from PubChem (CID 118700265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).