4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid

C13H12N2O5S — CID 106435567

IUPAC4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCC(O)c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5S/c16-12(9-3-4-21-7-9)6-14-10-2-1-8(13(17)18)5-11(10)15(19)20/h1-5,7,12,14,16H,6H2,(H,17,18)
InChIKeyXABQBVMLBQOKIY-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.50
Rot. Bonds6

About 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid

4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid (PubChem CID 106435567) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid
PubChem CID106435567
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCC(O)c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5S/c16-12(9-3-4-21-7-9)6-14-10-2-1-8(13(17)18)5-11(10)15(19)20/h1-5,7,12,14,16H,6H2,(H,17,18)
InChIKeyXABQBVMLBQOKIY-UHFFFAOYSA-N
XLogP2.50
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
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

4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
CID 111441471
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297
2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
CID 106435938
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 133308155
4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133375929
4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid
CID 140862557
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid (CID 106435567) is 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid is O=C(O)c1ccc(NCC(O)c2ccsc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid?
The InChIKey is XABQBVMLBQOKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-12(9-3-4-21-7-9)6-14-10-2-1-8(13(17)18)5-11(10)15(19)20/h1-5,7,12,14,16H,6H2,(H,17,18).
What are the key properties of 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid?
4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid has a molecular weight of 308.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 106435567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).