2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid

C11H10N2O6 — CID 131872084

IUPAC2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid
SMILESO=C1CC[C@@H](c2c([N+](=O)[O-])ccc(C(=O)O)c2O)N1
InChIInChI=1S/C11H10N2O6/c14-8-4-2-6(12-8)9-7(13(18)19)3-1-5(10(9)15)11(16)17/h1,3,6,15H,2,4H2,(H,12,14)(H,16,17)/t6-/m0/s1
InChIKeyLOTVSAUFSCZQTJ-LURJTMIESA-N
MW266.21 g/mol
LogP0.95
Rot. Bonds3

About 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid

2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid (PubChem CID 131872084) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid
PubChem CID131872084
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid
SMILESO=C1CC[C@@H](c2c([N+](=O)[O-])ccc(C(=O)O)c2O)N1
InChIInChI=1S/C11H10N2O6/c14-8-4-2-6(12-8)9-7(13(18)19)3-1-5(10(9)15)11(16)17/h1,3,6,15H,2,4H2,(H,12,14)(H,16,17)/t6-/m0/s1
InChIKeyLOTVSAUFSCZQTJ-LURJTMIESA-N
XLogP0.95
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661251
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol
CID 131374449
4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 63110780
6-methyl-3-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 131336256
4-(5-oxopyrrolidin-2-yl)benzoic acid
CID 126804612
2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 23512976
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
CID 66511932
(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 760929
9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023
9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2873024

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid (CID 131872084) is 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid is O=C1CC[C@@H](c2c([N+](=O)[O-])ccc(C(=O)O)c2O)N1.
What is the InChIKey of 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid?
The InChIKey is LOTVSAUFSCZQTJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H10N2O6/c14-8-4-2-6(12-8)9-7(13(18)19)3-1-5(10(9)15)11(16)17/h1,3,6,15H,2,4H2,(H,12,14)(H,16,17)/t6-/m0/s1.
What are the key properties of 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid?
2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid has a molecular weight of 266.21 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 131872084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).