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

C14H18BrN3O3 — CID 119561369

IUPAC2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H18BrN3O3/c1-16-11-4-6-17(7-5-11)14(19)8-10-2-3-12(18(20)21)9-13(10)15/h2-3,9,11,16H,4-8H2,1H3
InChIKeyQSJVQFDFRNBNOV-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.11
Rot. Bonds4

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

2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone (PubChem CID 119561369) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
PubChem CID119561369
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H18BrN3O3/c1-16-11-4-6-17(7-5-11)14(19)8-10-2-3-12(18(20)21)9-13(10)15/h2-3,9,11,16H,4-8H2,1H3
InChIKeyQSJVQFDFRNBNOV-UHFFFAOYSA-N
XLogP2.11
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.11
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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Related Compounds

2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489922
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119561320
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119561319
2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 176515965
2-(2-bromo-4-nitrophenyl)-N-[(2R,3R)-2-methyloxolan-3-yl]acetamide
CID 97249828
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276928

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone (CID 119561369) is 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone is CNC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is QSJVQFDFRNBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-16-11-4-6-17(7-5-11)14(19)8-10-2-3-12(18(20)21)9-13(10)15/h2-3,9,11,16H,4-8H2,1H3.
What are the key properties of 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 356.22 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 119561369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).