1-methyl-3,3-dinitroazetidine

C4H7N3O4 — CID 88534952

IUPAC1-methyl-3,3-dinitroazetidine
SMILESCN1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C4H7N3O4/c1-5-2-4(3-5,6(8)9)7(10)11/h2-3H2,1H3
InChIKeyURVRIBRYNFCGEV-UHFFFAOYSA-N
MW161.12 g/mol
LogP-0.82
Rot. Bonds2

About 1-methyl-3,3-dinitroazetidine

1-methyl-3,3-dinitroazetidine (PubChem CID 88534952) has the molecular formula C4H7N3O4 and a molecular weight of 161.12 g/mol. Its IUPAC name is 1-methyl-3,3-dinitroazetidine.

Molecular Properties

Compound Name1-methyl-3,3-dinitroazetidine
PubChem CID88534952
Molecular FormulaC4H7N3O4
Molecular Weight161.12 g/mol
Exact Mass161.04
IUPAC Name1-methyl-3,3-dinitroazetidine
SMILESCN1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C4H7N3O4/c1-5-2-4(3-5,6(8)9)7(10)11/h2-3H2,1H3
InChIKeyURVRIBRYNFCGEV-UHFFFAOYSA-N
XLogP-0.82
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-0.82
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-methyl-3,3-dinitroazetidine?
The IUPAC name of 1-methyl-3,3-dinitroazetidine (CID 88534952) is 1-methyl-3,3-dinitroazetidine.
What is the SMILES notation for 1-methyl-3,3-dinitroazetidine?
The canonical SMILES for 1-methyl-3,3-dinitroazetidine is CN1CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1-methyl-3,3-dinitroazetidine?
The InChIKey is URVRIBRYNFCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O4/c1-5-2-4(3-5,6(8)9)7(10)11/h2-3H2,1H3.
What are the key properties of 1-methyl-3,3-dinitroazetidine?
1-methyl-3,3-dinitroazetidine has a molecular weight of 161.12 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,3-dinitroazetidine is sourced from PubChem (CID 88534952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).