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

C15H16N4O4 — CID 90564135

IUPAC(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc(C2CCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H16N4O4/c1-9-5-6-11(8-13(9)19(21)22)15(20)18-7-3-4-12(18)14-16-10(2)17-23-14/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyKCUFPQWTBCQJAM-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.57
Rot. Bonds3

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

(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 90564135) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID90564135
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc(C2CCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H16N4O4/c1-9-5-6-11(8-13(9)19(21)22)15(20)18-7-3-4-12(18)14-16-10(2)17-23-14/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyKCUFPQWTBCQJAM-UHFFFAOYSA-N
XLogP2.57
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.57
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

[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 90564523
(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7297384
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 120861642
[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 91783633
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7295782
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90564141
5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyran-2-one
CID 90564221
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90564014
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90564104
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
furan-3-yl-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95110697

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 90564135) is (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is Cc1noc(C2CCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KCUFPQWTBCQJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-9-5-6-11(8-13(9)19(21)22)15(20)18-7-3-4-12(18)14-16-10(2)17-23-14/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 316.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90564135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).