3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine

C12H16N6O3 — CID 106412297

IUPAC3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCc2ncon2)n1
InChIInChI=1S/C12H16N6O3/c1-2-6-13-10-4-3-9(18(19)20)12(16-10)14-7-5-11-15-8-21-17-11/h3-4,8H,2,5-7H2,1H3,(H2,13,14,16)
InChIKeyLFHMGBTXEPZIGY-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.85
Rot. Bonds8

About 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine

3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine (PubChem CID 106412297) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine
PubChem CID106412297
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCc2ncon2)n1
InChIInChI=1S/C12H16N6O3/c1-2-6-13-10-4-3-9(18(19)20)12(16-10)14-7-5-11-15-8-21-17-11/h3-4,8H,2,5-7H2,1H3,(H2,13,14,16)
InChIKeyLFHMGBTXEPZIGY-UHFFFAOYSA-N
XLogP1.85
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 106412327
2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]ethanesulfonamide
CID 80788349
5-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 113253354
2-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propan-2-ol
CID 80841652
5-methyl-3-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 106404269
2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80790516
2-N-(3-ethoxypropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771809
5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 106411838
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
5-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentanamide
CID 106241671
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine?
The IUPAC name of 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine (CID 106412297) is 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine?
The canonical SMILES for 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine is CCCNc1ccc([N+](=O)[O-])c(NCCc2ncon2)n1.
What is the InChIKey of 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine?
The InChIKey is LFHMGBTXEPZIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-2-6-13-10-4-3-9(18(19)20)12(16-10)14-7-5-11-15-8-21-17-11/h3-4,8H,2,5-7H2,1H3,(H2,13,14,16).
What are the key properties of 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine?
3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine has a molecular weight of 292.30 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine is sourced from PubChem (CID 106412297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).