5-nitro-2-(thiophen-3-ylamino)benzoic acid

C11H8N2O4S — CID 66353952

IUPAC5-nitro-2-(thiophen-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccsc1
InChIInChI=1S/C11H8N2O4S/c14-11(15)9-5-8(13(16)17)1-2-10(9)12-7-3-4-18-6-7/h1-6,12H,(H,14,15)
InChIKeyDOKBEHHDGZGIHN-UHFFFAOYSA-N
MW264.26 g/mol
LogP3.10
Rot. Bonds4

About 5-nitro-2-(thiophen-3-ylamino)benzoic acid

5-nitro-2-(thiophen-3-ylamino)benzoic acid (PubChem CID 66353952) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-nitro-2-(thiophen-3-ylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(thiophen-3-ylamino)benzoic acid
PubChem CID66353952
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name5-nitro-2-(thiophen-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccsc1
InChIInChI=1S/C11H8N2O4S/c14-11(15)9-5-8(13(16)17)1-2-10(9)12-7-3-4-18-6-7/h1-6,12H,(H,14,15)
InChIKeyDOKBEHHDGZGIHN-UHFFFAOYSA-N
XLogP3.10
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid
CID 104700033
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63110714
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid
CID 63537696
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
CID 155363342

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(thiophen-3-ylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(thiophen-3-ylamino)benzoic acid (CID 66353952) is 5-nitro-2-(thiophen-3-ylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(thiophen-3-ylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(thiophen-3-ylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccsc1.
What is the InChIKey of 5-nitro-2-(thiophen-3-ylamino)benzoic acid?
The InChIKey is DOKBEHHDGZGIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c14-11(15)9-5-8(13(16)17)1-2-10(9)12-7-3-4-18-6-7/h1-6,12H,(H,14,15).
What are the key properties of 5-nitro-2-(thiophen-3-ylamino)benzoic acid?
5-nitro-2-(thiophen-3-ylamino)benzoic acid has a molecular weight of 264.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(thiophen-3-ylamino)benzoic acid is sourced from PubChem (CID 66353952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).