N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide

C13H16BrN3O3 — CID 2946553

IUPACN-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrN3O3/c14-10-4-5-11(12(8-10)17(19)20)15-13(18)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,15,18)
InChIKeyBGRVIKTZGQRTGG-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.78
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide

N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide (PubChem CID 2946553) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide
PubChem CID2946553
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrN3O3/c14-10-4-5-11(12(8-10)17(19)20)15-13(18)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,15,18)
InChIKeyBGRVIKTZGQRTGG-UHFFFAOYSA-N
XLogP2.78
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide (CID 2946553) is N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide is O=C(CN1CCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide?
The InChIKey is BGRVIKTZGQRTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-10-4-5-11(12(8-10)17(19)20)15-13(18)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,15,18).
What are the key properties of N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide?
N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide has a molecular weight of 342.19 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-2-piperidin-1-ylacetamide is sourced from PubChem (CID 2946553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).