3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide

C14H16N4O4 — CID 83279994

IUPAC3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
SMILESCC(C)CC(=O)NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C14H16N4O4/c1-9(2)7-12(19)15-8-13-16-14(17-22-13)10-3-5-11(6-4-10)18(20)21/h3-6,9H,7-8H2,1-2H3,(H,15,19)
InChIKeyFRPKWMZKVPQKHR-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.31
Rot. Bonds6

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

3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide (PubChem CID 83279994) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
PubChem CID83279994
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
SMILESCC(C)CC(=O)NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C14H16N4O4/c1-9(2)7-12(19)15-8-13-16-14(17-22-13)10-3-5-11(6-4-10)18(20)21/h3-6,9H,7-8H2,1-2H3,(H,15,19)
InChIKeyFRPKWMZKVPQKHR-UHFFFAOYSA-N
XLogP2.31
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 171136454
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348822
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8836733
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 49179718
(2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol
CID 93184163
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
The IUPAC name of 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide (CID 83279994) is 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
The canonical SMILES for 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide is CC(C)CC(=O)NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
The InChIKey is FRPKWMZKVPQKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-9(2)7-12(19)15-8-13-16-14(17-22-13)10-3-5-11(6-4-10)18(20)21/h3-6,9H,7-8H2,1-2H3,(H,15,19).
What are the key properties of 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide has a molecular weight of 304.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide is sourced from PubChem (CID 83279994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).