5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium

C9H17N6O2+ — CID 134607207

IUPAC5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium
SMILESCC(C)[n+]1ccccc1.O=[N+]([O-])C1NNNN1
InChIInChI=1S/C8H12N.CH5N5O2/c1-8(2)9-6-4-3-5-7-9;7-6(8)1-2-4-5-3-1/h3-8H,1-2H3;1-5H/q+1;
InChIKeyJWYPIDYRLBMVQT-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.78
Rot. Bonds2

About 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium

5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium (PubChem CID 134607207) has the molecular formula C9H17N6O2+ and a molecular weight of 241.28 g/mol. Its IUPAC name is 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium
PubChem CID134607207
Molecular FormulaC9H17N6O2+
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium
SMILESCC(C)[n+]1ccccc1.O=[N+]([O-])C1NNNN1
InChIInChI=1S/C8H12N.CH5N5O2/c1-8(2)9-6-4-3-5-7-9;7-6(8)1-2-4-5-3-1/h3-8H,1-2H3;1-5H/q+1;
InChIKeyJWYPIDYRLBMVQT-UHFFFAOYSA-N
XLogP-0.78
TPSA95.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium?
The IUPAC name of 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium (CID 134607207) is 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium is CC(C)[n+]1ccccc1.O=[N+]([O-])C1NNNN1.
What is the InChIKey of 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium?
The InChIKey is JWYPIDYRLBMVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N.CH5N5O2/c1-8(2)9-6-4-3-5-7-9;7-6(8)1-2-4-5-3-1/h3-8H,1-2H3;1-5H/q+1;.
What are the key properties of 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium?
5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium has a molecular weight of 241.28 g/mol, XLogP of -0.78, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 134607207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).