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

C12H7N5O4 — CID 171618734

IUPAC5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ncccn1
InChIInChI=1S/C12H7N5O4/c18-12-16(11-13-6-1-7-14-11)15-10(21-12)8-2-4-9(5-3-8)17(19)20/h1-7H
InChIKeyFLWPSUKDUSQPGJ-UHFFFAOYSA-N
MW285.22 g/mol
LogP1.19
Rot. Bonds3

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

5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 171618734) has the molecular formula C12H7N5O4 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one
PubChem CID171618734
Molecular FormulaC12H7N5O4
Molecular Weight285.22 g/mol
Exact Mass285.05
IUPAC Name5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ncccn1
InChIInChI=1S/C12H7N5O4/c18-12-16(11-13-6-1-7-14-11)15-10(21-12)8-2-4-9(5-3-8)17(19)20/h1-7H
InChIKeyFLWPSUKDUSQPGJ-UHFFFAOYSA-N
XLogP1.19
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
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

3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one
CID 109402092
4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
CID 76851670
5-methoxy-2-(4-nitrophenyl)-1,3-oxazole
CID 11252973
5-(4-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 867097
2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 43654581
3-chloro-4-(4-nitrophenyl)-1-pyrimidin-2-ylazetidin-2-one
CID 170838356
2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate
CID 139225257
4-(4-nitrophenyl)pyrazolo[1,5-a]pyrazine
CID 139599922
1-(4-nitrophenyl)pyrimidin-2-one
CID 59260079
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 4969248
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one (CID 171618734) is 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ncccn1.
What is the InChIKey of 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is FLWPSUKDUSQPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O4/c18-12-16(11-13-6-1-7-14-11)15-10(21-12)8-2-4-9(5-3-8)17(19)20/h1-7H.
What are the key properties of 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one?
5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 285.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 171618734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).