4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine

C9H12N3O2+ — CID 87745498

IUPAC4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine
SMILESC[N+]1(C)CC1c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N3O2/c1-12(2)6-9(12)7-3-4-10-5-8(7)11(13)14/h3-5,9H,6H2,1-2H3/q+1
InChIKeyHXEQCWXGTHVNAE-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.12
Rot. Bonds2

About 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine

4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine (PubChem CID 87745498) has the molecular formula C9H12N3O2+ and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine.

Molecular Properties

Compound Name4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine
PubChem CID87745498
Molecular FormulaC9H12N3O2+
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine
SMILESC[N+]1(C)CC1c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N3O2/c1-12(2)6-9(12)7-3-4-10-5-8(7)11(13)14/h3-5,9H,6H2,1-2H3/q+1
InChIKeyHXEQCWXGTHVNAE-UHFFFAOYSA-N
XLogP1.12
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine?
The IUPAC name of 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine (CID 87745498) is 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine.
What is the SMILES notation for 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine?
The canonical SMILES for 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine is C[N+]1(C)CC1c1ccncc1[N+](=O)[O-].
What is the InChIKey of 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine?
The InChIKey is HXEQCWXGTHVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O2/c1-12(2)6-9(12)7-3-4-10-5-8(7)11(13)14/h3-5,9H,6H2,1-2H3/q+1.
What are the key properties of 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine?
4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine has a molecular weight of 194.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine is sourced from PubChem (CID 87745498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).