2-methyl-3,3-dinitro-1-propan-2-ylazetidine

C7H13N3O4 — CID 88534379

IUPAC2-methyl-3,3-dinitro-1-propan-2-ylazetidine
SMILESCC(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1C
InChIInChI=1S/C7H13N3O4/c1-5(2)8-4-7(6(8)3,9(11)12)10(13)14/h5-6H,4H2,1-3H3
InChIKeyCNGKNVIERIXFLR-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.35
Rot. Bonds3

About 2-methyl-3,3-dinitro-1-propan-2-ylazetidine

2-methyl-3,3-dinitro-1-propan-2-ylazetidine (PubChem CID 88534379) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-methyl-3,3-dinitro-1-propan-2-ylazetidine.

Molecular Properties

Compound Name2-methyl-3,3-dinitro-1-propan-2-ylazetidine
PubChem CID88534379
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name2-methyl-3,3-dinitro-1-propan-2-ylazetidine
SMILESCC(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1C
InChIInChI=1S/C7H13N3O4/c1-5(2)8-4-7(6(8)3,9(11)12)10(13)14/h5-6H,4H2,1-3H3
InChIKeyCNGKNVIERIXFLR-UHFFFAOYSA-N
XLogP0.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.35
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 2-methyl-3,3-dinitro-1-propan-2-ylazetidine 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 2-methyl-3,3-dinitro-1-propan-2-ylazetidine?
The IUPAC name of 2-methyl-3,3-dinitro-1-propan-2-ylazetidine (CID 88534379) is 2-methyl-3,3-dinitro-1-propan-2-ylazetidine.
What is the SMILES notation for 2-methyl-3,3-dinitro-1-propan-2-ylazetidine?
The canonical SMILES for 2-methyl-3,3-dinitro-1-propan-2-ylazetidine is CC(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1C.
What is the InChIKey of 2-methyl-3,3-dinitro-1-propan-2-ylazetidine?
The InChIKey is CNGKNVIERIXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-5(2)8-4-7(6(8)3,9(11)12)10(13)14/h5-6H,4H2,1-3H3.
What are the key properties of 2-methyl-3,3-dinitro-1-propan-2-ylazetidine?
2-methyl-3,3-dinitro-1-propan-2-ylazetidine has a molecular weight of 203.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-dinitro-1-propan-2-ylazetidine is sourced from PubChem (CID 88534379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).