6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine

C12H19N3O3 — CID 22764285

IUPAC6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine
SMILESCCCN(CCC)c1cc([N+](=O)[O-])cc(C)[n+]1[O-]
InChIInChI=1S/C12H19N3O3/c1-4-6-13(7-5-2)12-9-11(15(17)18)8-10(3)14(12)16/h8-9H,4-7H2,1-3H3
InChIKeyJXYDIPMWMIIKGF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.16
Rot. Bonds6

About 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine

6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine (PubChem CID 22764285) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine
PubChem CID22764285
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine
SMILESCCCN(CCC)c1cc([N+](=O)[O-])cc(C)[n+]1[O-]
InChIInChI=1S/C12H19N3O3/c1-4-6-13(7-5-2)12-9-11(15(17)18)8-10(3)14(12)16/h8-9H,4-7H2,1-3H3
InChIKeyJXYDIPMWMIIKGF-UHFFFAOYSA-N
XLogP2.16
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine?
The IUPAC name of 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine (CID 22764285) is 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine.
What is the SMILES notation for 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine?
The canonical SMILES for 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine is CCCN(CCC)c1cc([N+](=O)[O-])cc(C)[n+]1[O-].
What is the InChIKey of 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine?
The InChIKey is JXYDIPMWMIIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-6-13(7-5-2)12-9-11(15(17)18)8-10(3)14(12)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine?
6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine has a molecular weight of 253.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-nitro-1-oxido-N,N-dipropylpyridin-1-ium-2-amine is sourced from PubChem (CID 22764285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).