5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine

C13H10N6O3 — CID 133275091

IUPAC5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCc2nc(-c3ccncc3)no2)nc1
InChIInChI=1S/C13H10N6O3/c20-19(21)10-1-2-11(15-7-10)16-8-12-17-13(18-22-12)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16)
InChIKeyAGJFTKNJFILSLN-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.05
Rot. Bonds5

About 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine

5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine (PubChem CID 133275091) has the molecular formula C13H10N6O3 and a molecular weight of 298.26 g/mol. Its IUPAC name is 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine
PubChem CID133275091
Molecular FormulaC13H10N6O3
Molecular Weight298.26 g/mol
Exact Mass298.08
IUPAC Name5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCc2nc(-c3ccncc3)no2)nc1
InChIInChI=1S/C13H10N6O3/c20-19(21)10-1-2-11(15-7-10)16-8-12-17-13(18-22-12)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16)
InChIKeyAGJFTKNJFILSLN-UHFFFAOYSA-N
XLogP2.05
TPSA119.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
CID 133295463
6-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]pyridine-2-carbonitrile
CID 133392021
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 47406157
2-[[(5-nitro-2-pyridinyl)amino]methyl]pyrimidin-4-amine
CID 133367182
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339647
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 83279994

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine (CID 133275091) is 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine is O=[N+]([O-])c1ccc(NCc2nc(-c3ccncc3)no2)nc1.
What is the InChIKey of 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine?
The InChIKey is AGJFTKNJFILSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O3/c20-19(21)10-1-2-11(15-7-10)16-8-12-17-13(18-22-12)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16).
What are the key properties of 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine?
5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine has a molecular weight of 298.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 133275091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).