2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide

C13H16BrN3O3 — CID 104971622

IUPAC2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CCCN1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c14-12-4-3-10(17(19)20)8-11(12)13(18)16-7-5-9-2-1-6-15-9/h3-4,8-9,15H,1-2,5-7H2,(H,16,18)/t9-/m1/s1
InChIKeyPIBZQDKEAOGWLK-SECBINFHSA-N
MW342.19 g/mol
LogP2.23
Rot. Bonds5

About 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide

2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide (PubChem CID 104971622) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
PubChem CID104971622
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CCCN1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c14-12-4-3-10(17(19)20)8-11(12)13(18)16-7-5-9-2-1-6-15-9/h3-4,8-9,15H,1-2,5-7H2,(H,16,18)/t9-/m1/s1
InChIKeyPIBZQDKEAOGWLK-SECBINFHSA-N
XLogP2.23
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.23
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

2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63623606
2-bromo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104972061
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104955047
5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793853
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971649
3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971787
2-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557297
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
CID 114694983

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide (CID 104971622) is 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide is O=C(NCC[C@H]1CCCN1)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
The InChIKey is PIBZQDKEAOGWLK-SECBINFHSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-12-4-3-10(17(19)20)8-11(12)13(18)16-7-5-9-2-1-6-15-9/h3-4,8-9,15H,1-2,5-7H2,(H,16,18)/t9-/m1/s1.
What are the key properties of 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide has a molecular weight of 342.19 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide is sourced from PubChem (CID 104971622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).