1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone

C13H15BrN2O3 — CID 63845492

IUPAC1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C13H15BrN2O3/c1-9(17)10-4-6-15(7-5-10)13-3-2-11(16(18)19)8-12(13)14/h2-3,8,10H,4-7H2,1H3
InChIKeyMWXQNYBJSPSGJD-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.16
Rot. Bonds3

About 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone

1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone (PubChem CID 63845492) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
PubChem CID63845492
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C13H15BrN2O3/c1-9(17)10-4-6-15(7-5-10)13-3-2-11(16(18)19)8-12(13)14/h2-3,8,10H,4-7H2,1H3
InChIKeyMWXQNYBJSPSGJD-UHFFFAOYSA-N
XLogP3.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 133310814
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
1-[1-(2-bromo-4-nitrophenyl)piperidin-2-yl]ethanone
CID 63845348
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone (CID 63845492) is 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone?
The InChIKey is MWXQNYBJSPSGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-9(17)10-4-6-15(7-5-10)13-3-2-11(16(18)19)8-12(13)14/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone?
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone has a molecular weight of 327.18 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 63845492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).