1,1-dimethyl-2-nitroaziridin-1-ium

C4H9N2O2+ — CID 87663433

IUPAC1,1-dimethyl-2-nitroaziridin-1-ium
SMILESC[N+]1(C)CC1[N+](=O)[O-]
InChIInChI=1S/C4H9N2O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3/q+1
InChIKeyPVXVQDWDSXSGSC-UHFFFAOYSA-N
MW117.13 g/mol
LogP-0.32
Rot. Bonds1

About 1,1-dimethyl-2-nitroaziridin-1-ium

1,1-dimethyl-2-nitroaziridin-1-ium (PubChem CID 87663433) has the molecular formula C4H9N2O2+ and a molecular weight of 117.13 g/mol. Its IUPAC name is 1,1-dimethyl-2-nitroaziridin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-2-nitroaziridin-1-ium
PubChem CID87663433
Molecular FormulaC4H9N2O2+
Molecular Weight117.13 g/mol
Exact Mass117.07
IUPAC Name1,1-dimethyl-2-nitroaziridin-1-ium
SMILESC[N+]1(C)CC1[N+](=O)[O-]
InChIInChI=1S/C4H9N2O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3/q+1
InChIKeyPVXVQDWDSXSGSC-UHFFFAOYSA-N
XLogP-0.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-2-nitroaziridin-1-ium 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 1,1-dimethyl-2-nitroaziridin-1-ium?
The IUPAC name of 1,1-dimethyl-2-nitroaziridin-1-ium (CID 87663433) is 1,1-dimethyl-2-nitroaziridin-1-ium.
What is the SMILES notation for 1,1-dimethyl-2-nitroaziridin-1-ium?
The canonical SMILES for 1,1-dimethyl-2-nitroaziridin-1-ium is C[N+]1(C)CC1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-2-nitroaziridin-1-ium?
The InChIKey is PVXVQDWDSXSGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N2O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-2-nitroaziridin-1-ium?
1,1-dimethyl-2-nitroaziridin-1-ium has a molecular weight of 117.13 g/mol, XLogP of -0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-nitroaziridin-1-ium is sourced from PubChem (CID 87663433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).