2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid

C11H12N2O5 — CID 112576914

IUPAC2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N1CCC(O)C1
InChIInChI=1S/C11H12N2O5/c14-7-4-5-12(6-7)10-8(11(15)16)2-1-3-9(10)13(17)18/h1-3,7,14H,4-6H2,(H,15,16)
InChIKeyVOQZLSMCMBITEU-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.86
Rot. Bonds3

About 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid

2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid (PubChem CID 112576914) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
PubChem CID112576914
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N1CCC(O)C1
InChIInChI=1S/C11H12N2O5/c14-7-4-5-12(6-7)10-8(11(15)16)2-1-3-9(10)13(17)18/h1-3,7,14H,4-6H2,(H,15,16)
InChIKeyVOQZLSMCMBITEU-UHFFFAOYSA-N
XLogP0.86
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.86
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

1-(2-fluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 75993954
2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
CID 115932419
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
CID 115932189
(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 104892831
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
CID 102781621
3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709654
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120533899
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid (CID 112576914) is 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1N1CCC(O)C1.
What is the InChIKey of 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid?
The InChIKey is VOQZLSMCMBITEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-7-4-5-12(6-7)10-8(11(15)16)2-1-3-9(10)13(17)18/h1-3,7,14H,4-6H2,(H,15,16).
What are the key properties of 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid?
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 112576914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).