2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

C13H13N3O5 — CID 174698707

IUPAC2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-8(13(17)18)2-7-11-14-12(15-21-11)9-3-5-10(6-4-9)16(19)20/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyMAJOUMNHVVDHFP-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.30
Rot. Bonds6

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

2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 174698707) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID174698707
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-8(13(17)18)2-7-11-14-12(15-21-11)9-3-5-10(6-4-9)16(19)20/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyMAJOUMNHVVDHFP-UHFFFAOYSA-N
XLogP2.30
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.30
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

2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 83279994
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propylacetamide
CID 90488564
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348822
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 174698707) is 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is MAJOUMNHVVDHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8(13(17)18)2-7-11-14-12(15-21-11)9-3-5-10(6-4-9)16(19)20/h3-6,8H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 174698707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).