2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide

C12H15N3O4 — CID 103800110

IUPAC2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cccc([N+](=O)[O-])c2O)C1
InChIInChI=1S/C12H15N3O4/c1-14-6-5-8(7-14)13-12(17)9-3-2-4-10(11(9)16)15(18)19/h2-4,8,16H,5-7H2,1H3,(H,13,17)
InChIKeyGEJQGGYZVMHIHC-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.73
Rot. Bonds3

About 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide

2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide (PubChem CID 103800110) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
PubChem CID103800110
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cccc([N+](=O)[O-])c2O)C1
InChIInChI=1S/C12H15N3O4/c1-14-6-5-8(7-14)13-12(17)9-3-2-4-10(11(9)16)15(18)19/h2-4,8,16H,5-7H2,1H3,(H,13,17)
InChIKeyGEJQGGYZVMHIHC-UHFFFAOYSA-N
XLogP0.73
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.73
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-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 102741361
5-amino-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62160146
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-3-nitrobenzamide
CID 103800166
2-fluoro-3-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 80710472
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
3-chloro-2-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 96583038
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
2-amino-N-(4-ethylcyclohexyl)-3-nitrobenzamide
CID 115678620
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide (CID 103800110) is 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide is CN1CCC(NC(=O)c2cccc([N+](=O)[O-])c2O)C1.
What is the InChIKey of 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide?
The InChIKey is GEJQGGYZVMHIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-14-6-5-8(7-14)13-12(17)9-3-2-4-10(11(9)16)15(18)19/h2-4,8,16H,5-7H2,1H3,(H,13,17).
What are the key properties of 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide?
2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 103800110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).