5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide

C13H16ClN3O3 — CID 114793853

IUPAC5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
SMILESO=C(NCCC1CCCN1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c14-9-3-4-12(17(19)20)11(8-9)13(18)16-7-5-10-2-1-6-15-10/h3-4,8,10,15H,1-2,5-7H2,(H,16,18)
InChIKeyHEDWZPDEKZERSD-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.12
Rot. Bonds5

About 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide

5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide (PubChem CID 114793853) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
PubChem CID114793853
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
SMILESO=C(NCCC1CCCN1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c14-9-3-4-12(17(19)20)11(8-9)13(18)16-7-5-10-2-1-6-15-10/h3-4,8,10,15H,1-2,5-7H2,(H,16,18)
InChIKeyHEDWZPDEKZERSD-UHFFFAOYSA-N
XLogP2.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

5-chloro-2-fluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971959
5-chloro-2-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955212
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971787
2-methoxy-3-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793929
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
2,5-dimethyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793749
5-bromo-2-fluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104972072
4-bromo-2-chloro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114794001
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104955047
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide?
The IUPAC name of 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide (CID 114793853) is 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide is O=C(NCCC1CCCN1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide?
The InChIKey is HEDWZPDEKZERSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-9-3-4-12(17(19)20)11(8-9)13(18)16-7-5-10-2-1-6-15-10/h3-4,8,10,15H,1-2,5-7H2,(H,16,18).
What are the key properties of 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide?
5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide has a molecular weight of 297.74 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide is sourced from PubChem (CID 114793853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).