3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid

C12H9N3O5S — CID 107078084

IUPAC3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2nc(C3CC3)ns2)c1
InChIInChI=1S/C12H9N3O5S/c16-11(17)7-3-4-8(15(18)19)9(5-7)20-12-13-10(14-21-12)6-1-2-6/h3-6H,1-2H2,(H,16,17)
InChIKeyFLXWRFFSVRXKRE-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.81
Rot. Bonds5

About 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid

3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid (PubChem CID 107078084) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid
PubChem CID107078084
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2nc(C3CC3)ns2)c1
InChIInChI=1S/C12H9N3O5S/c16-11(17)7-3-4-8(15(18)19)9(5-7)20-12-13-10(14-21-12)6-1-2-6/h3-6H,1-2H2,(H,16,17)
InChIKeyFLXWRFFSVRXKRE-UHFFFAOYSA-N
XLogP2.81
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.81
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

3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
CID 107078079
3-[(5-methyl-1H-pyrazol-3-yl)oxy]-4-nitrobenzoic acid
CID 82780459
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
CID 116688858
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
CID 170686465
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid (CID 107078084) is 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Oc2nc(C3CC3)ns2)c1.
What is the InChIKey of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid?
The InChIKey is FLXWRFFSVRXKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c16-11(17)7-3-4-8(15(18)19)9(5-7)20-12-13-10(14-21-12)6-1-2-6/h3-6H,1-2H2,(H,16,17).
What are the key properties of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid?
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid is sourced from PubChem (CID 107078084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).