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

C11H12N2O4S — CID 103063320

IUPAC3-nitro-4-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4S/c14-11(15)7-1-2-9(10(5-7)13(16)17)12-8-3-4-18-6-8/h1-2,5,8,12H,3-4,6H2,(H,14,15)
InChIKeyPXPVLYCHXCFBIU-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.21
Rot. Bonds4

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

3-nitro-4-(thiolan-3-ylamino)benzoic acid (PubChem CID 103063320) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-nitro-4-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(thiolan-3-ylamino)benzoic acid
PubChem CID103063320
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3-nitro-4-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4S/c14-11(15)7-1-2-9(10(5-7)13(16)17)12-8-3-4-18-6-8/h1-2,5,8,12H,3-4,6H2,(H,14,15)
InChIKeyPXPVLYCHXCFBIU-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

2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063366
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661070
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(thiolan-3-ylamino)benzoic acid (CID 103063320) is 3-nitro-4-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(thiolan-3-ylamino)benzoic acid is O=C(O)c1ccc(NC2CCSC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(thiolan-3-ylamino)benzoic acid?
The InChIKey is PXPVLYCHXCFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-11(15)7-1-2-9(10(5-7)13(16)17)12-8-3-4-18-6-8/h1-2,5,8,12H,3-4,6H2,(H,14,15).
What are the key properties of 3-nitro-4-(thiolan-3-ylamino)benzoic acid?
3-nitro-4-(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 3-nitro-4-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 103063320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).