1,2-dimethyl-3,3-dinitroazetidine

C5H9N3O4 — CID 88539387

IUPAC1,2-dimethyl-3,3-dinitroazetidine
SMILESCC1N(C)CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H9N3O4/c1-4-5(7(9)10,8(11)12)3-6(4)2/h4H,3H2,1-2H3
InChIKeyVZFNBFWRQPDDMQ-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.43
Rot. Bonds2

About 1,2-dimethyl-3,3-dinitroazetidine

1,2-dimethyl-3,3-dinitroazetidine (PubChem CID 88539387) has the molecular formula C5H9N3O4 and a molecular weight of 175.14 g/mol. Its IUPAC name is 1,2-dimethyl-3,3-dinitroazetidine.

Molecular Properties

Compound Name1,2-dimethyl-3,3-dinitroazetidine
PubChem CID88539387
Molecular FormulaC5H9N3O4
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name1,2-dimethyl-3,3-dinitroazetidine
SMILESCC1N(C)CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H9N3O4/c1-4-5(7(9)10,8(11)12)3-6(4)2/h4H,3H2,1-2H3
InChIKeyVZFNBFWRQPDDMQ-UHFFFAOYSA-N
XLogP-0.43
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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'}

Analyze 1,2-dimethyl-3,3-dinitroazetidine 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 1,2-dimethyl-3,3-dinitroazetidine?
The IUPAC name of 1,2-dimethyl-3,3-dinitroazetidine (CID 88539387) is 1,2-dimethyl-3,3-dinitroazetidine.
What is the SMILES notation for 1,2-dimethyl-3,3-dinitroazetidine?
The canonical SMILES for 1,2-dimethyl-3,3-dinitroazetidine is CC1N(C)CC1([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,2-dimethyl-3,3-dinitroazetidine?
The InChIKey is VZFNBFWRQPDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4/c1-4-5(7(9)10,8(11)12)3-6(4)2/h4H,3H2,1-2H3.
What are the key properties of 1,2-dimethyl-3,3-dinitroazetidine?
1,2-dimethyl-3,3-dinitroazetidine has a molecular weight of 175.14 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3,3-dinitroazetidine is sourced from PubChem (CID 88539387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).