4-nitro-2-(thiolan-3-ylamino)benzoic acid

C11H12N2O4S — CID 103063356

IUPAC4-nitro-2-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NC1CCSC1
InChIInChI=1S/C11H12N2O4S/c14-11(15)9-2-1-8(13(16)17)5-10(9)12-7-3-4-18-6-7/h1-2,5,7,12H,3-4,6H2,(H,14,15)
InChIKeyUQPFSNAQOCHMFU-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.21
Rot. Bonds4

About 4-nitro-2-(thiolan-3-ylamino)benzoic acid

4-nitro-2-(thiolan-3-ylamino)benzoic acid (PubChem CID 103063356) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-nitro-2-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(thiolan-3-ylamino)benzoic acid
PubChem CID103063356
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-nitro-2-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NC1CCSC1
InChIInChI=1S/C11H12N2O4S/c14-11(15)9-2-1-8(13(16)17)5-10(9)12-7-3-4-18-6-7/h1-2,5,7,12H,3-4,6H2,(H,14,15)
InChIKeyUQPFSNAQOCHMFU-UHFFFAOYSA-N
XLogP2.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.21
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

3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 107191432
2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063366
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
5-bromo-2-(thiolan-3-ylamino)benzoic acid
CID 103064834
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
CID 106361797
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
2-amino-3-(thiolan-3-ylamino)benzoic acid
CID 103064516
2-(cyclopentylsulfonylamino)-4-nitrobenzoic acid
CID 105360812
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(thiolan-3-ylamino)benzoic acid (CID 103063356) is 4-nitro-2-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(thiolan-3-ylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NC1CCSC1.
What is the InChIKey of 4-nitro-2-(thiolan-3-ylamino)benzoic acid?
The InChIKey is UQPFSNAQOCHMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-11(15)9-2-1-8(13(16)17)5-10(9)12-7-3-4-18-6-7/h1-2,5,7,12H,3-4,6H2,(H,14,15).
What are the key properties of 4-nitro-2-(thiolan-3-ylamino)benzoic acid?
4-nitro-2-(thiolan-3-ylamino)benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 103063356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).