(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C11H9N3O5S — CID 9484184

IUPAC(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nnc(-c2ccccc2[N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C11H9N3O5S/c1-6(10(15)16)20-11-13-12-9(19-11)7-4-2-3-5-8(7)14(17)18/h2-6H,1H3,(H,15,16)/t6-/m1/s1
InChIKeyAPSFXVNDHQWMPH-ZCFIWIBFSA-N
MW295.28 g/mol
LogP2.21
Rot. Bonds5

About (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 9484184) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID9484184
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nnc(-c2ccccc2[N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C11H9N3O5S/c1-6(10(15)16)20-11-13-12-9(19-11)7-4-2-3-5-8(7)14(17)18/h2-6H,1H3,(H,15,16)/t6-/m1/s1
InChIKeyAPSFXVNDHQWMPH-ZCFIWIBFSA-N
XLogP2.21
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7444226
2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole
CID 134065798
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 45134896
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7241906
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686399
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 92686421
(2R)-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51641173
(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 40919682

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 9484184) is (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is C[C@@H](Sc1nnc(-c2ccccc2[N+](=O)[O-])o1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is APSFXVNDHQWMPH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H9N3O5S/c1-6(10(15)16)20-11-13-12-9(19-11)7-4-2-3-5-8(7)14(17)18/h2-6H,1H3,(H,15,16)/t6-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 295.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 9484184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).