3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid

C13H12N2O5 — CID 43133305

IUPAC3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)oc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5/c1-8-13(20-11(14-8)5-6-12(16)17)9-3-2-4-10(7-9)15(18)19/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyMYXKXOWSVVACGC-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.58
Rot. Bonds5

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

3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid (PubChem CID 43133305) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid
PubChem CID43133305
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)oc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5/c1-8-13(20-11(14-8)5-6-12(16)17)9-3-2-4-10(7-9)15(18)19/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyMYXKXOWSVVACGC-UHFFFAOYSA-N
XLogP2.58
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole
CID 43326978
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
CID 25147932
3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid
CID 39195720
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
3-[5-[4-(3,4-dihydro-1H-isochromen-6-yl)phenyl]-4-methyl-1,3-oxazol-2-yl]propanoic acid
CID 167972672
5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
CID 174656927
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
CID 4614
3-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190566
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N-(2-aminoethyl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide;dihydrochloride
CID 119383262

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid (CID 43133305) is 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid is Cc1nc(CCC(=O)O)oc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is MYXKXOWSVVACGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-8-13(20-11(14-8)5-6-12(16)17)9-3-2-4-10(7-9)15(18)19/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid?
3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 43133305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).