2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide

C13H16BrN3O3 — CID 63623606

IUPAC2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
SMILESO=C(NCCC1CCNC1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c14-12-2-1-10(17(19)20)7-11(12)13(18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15H,3-6,8H2,(H,16,18)
InChIKeyPNFIDEAULNQKDK-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.09
Rot. Bonds5

About 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide

2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide (PubChem CID 63623606) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
PubChem CID63623606
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
SMILESO=C(NCCC1CCNC1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c14-12-2-1-10(17(19)20)7-11(12)13(18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15H,3-6,8H2,(H,16,18)
InChIKeyPNFIDEAULNQKDK-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557297
2-methyl-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624159
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
2-(4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 63630422
2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535731
3-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 63628022
2-amino-5-methyl-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536275
4-bromo-2-chloro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63630406
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
5-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556879

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
The IUPAC name of 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide (CID 63623606) is 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide.
What is the SMILES notation for 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
The canonical SMILES for 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide is O=C(NCCC1CCNC1)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
The InChIKey is PNFIDEAULNQKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-12-2-1-10(17(19)20)7-11(12)13(18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15H,3-6,8H2,(H,16,18).
What are the key properties of 2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide has a molecular weight of 342.19 g/mol, XLogP of 2.09, 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-pyrrolidin-3-ylethyl)benzamide is sourced from PubChem (CID 63623606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).