(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone

C10H7N3O4 — CID 24766083

IUPAC(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone
SMILESCc1nc(C(=O)c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C10H7N3O4/c1-6-11-10(12-17-6)9(14)7-3-2-4-8(5-7)13(15)16/h2-5H,1H3
InChIKeyPUZDREKHQUDNGT-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.52
Rot. Bonds3

About (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone

(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone (PubChem CID 24766083) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone
PubChem CID24766083
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone
SMILESCc1nc(C(=O)c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C10H7N3O4/c1-6-11-10(12-17-6)9(14)7-3-2-4-8(5-7)13(15)16/h2-5H,1H3
InChIKeyPUZDREKHQUDNGT-UHFFFAOYSA-N
XLogP1.52
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
4-(3-nitrobenzoyl)benzoic acid
CID 803392
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
3-nitrobenzoyl iodide
CID 87511250
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
4-methyl-2-(3-nitrophenyl)-1,3-oxazole;3-nitrobenzamide
CID 158350856

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone (CID 24766083) is (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone is Cc1nc(C(=O)c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone?
The InChIKey is PUZDREKHQUDNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c1-6-11-10(12-17-6)9(14)7-3-2-4-8(5-7)13(15)16/h2-5H,1H3.
What are the key properties of (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone?
(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone has a molecular weight of 233.18 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 24766083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).