5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine

C12H8N6O3 — CID 162671813

IUPAC5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIInChI=1S/C12H8N6O3/c19-18(20)9-4-2-8(3-5-9)10-16-17-12(21-10)15-11-13-6-1-7-14-11/h1-7H,(H,13,14,15,17)
InChIKeyIEIIGQASPGBQAK-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.18
Rot. Bonds4

About 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine

5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine (PubChem CID 162671813) has the molecular formula C12H8N6O3 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine
PubChem CID162671813
Molecular FormulaC12H8N6O3
Molecular Weight284.24 g/mol
Exact Mass284.07
IUPAC Name5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIInChI=1S/C12H8N6O3/c19-18(20)9-4-2-8(3-5-9)10-16-17-12(21-10)15-11-13-6-1-7-14-11/h1-7H,(H,13,14,15,17)
InChIKeyIEIIGQASPGBQAK-UHFFFAOYSA-N
XLogP2.18
TPSA119.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine (CID 162671813) is 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine is O=[N+]([O-])c1ccc(-c2nnc(Nc3ncccn3)o2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine?
The InChIKey is IEIIGQASPGBQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O3/c19-18(20)9-4-2-8(3-5-9)10-16-17-12(21-10)15-11-13-6-1-7-14-11/h1-7H,(H,13,14,15,17).
What are the key properties of 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine?
5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine has a molecular weight of 284.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 162671813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).