2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide

C13H16ClN3O3 — CID 115930947

IUPAC2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
SMILESCN1CCC(CNC(=O)c2cccc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H16ClN3O3/c1-16-6-5-9(8-16)7-15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-4,9H,5-8H2,1H3,(H,15,18)
InChIKeyITQQAIFBRKSOMS-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.93
Rot. Bonds4

About 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide

2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide (PubChem CID 115930947) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
PubChem CID115930947
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
SMILESCN1CCC(CNC(=O)c2cccc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H16ClN3O3/c1-16-6-5-9(8-16)7-15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-4,9H,5-8H2,1H3,(H,15,18)
InChIKeyITQQAIFBRKSOMS-UHFFFAOYSA-N
XLogP1.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115931070
2-(dimethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110476079
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
2-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitrobenzamide
CID 62237807
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 115930932
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-3-nitrobenzamide
CID 103800166
2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
CID 103800110
3-fluoro-2-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 62660266
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide (CID 115930947) is 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide is CN1CCC(CNC(=O)c2cccc([N+](=O)[O-])c2Cl)C1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is ITQQAIFBRKSOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-16-6-5-9(8-16)7-15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-4,9H,5-8H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide?
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 297.74 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 115930947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).