2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone

C14H18BrN3O3 — CID 119489922

IUPAC2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C14H18BrN3O3/c1-16-11-3-2-6-17(9-11)14(19)7-10-4-5-12(18(20)21)8-13(10)15/h4-5,8,11,16H,2-3,6-7,9H2,1H3
InChIKeyLDUCCFWCNRKHFK-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.11
Rot. Bonds4

About 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone

2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone (PubChem CID 119489922) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
PubChem CID119489922
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C14H18BrN3O3/c1-16-11-3-2-6-17(9-11)14(19)7-10-4-5-12(18(20)21)8-13(10)15/h4-5,8,11,16H,2-3,6-7,9H2,1H3
InChIKeyLDUCCFWCNRKHFK-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-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561369
2-(2-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 83749694
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
N-methyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119489842
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
2-(2-hydroxyphenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 80740895
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone (CID 119489922) is 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone is CNC1CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is LDUCCFWCNRKHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-16-11-3-2-6-17(9-11)14(19)7-10-4-5-12(18(20)21)8-13(10)15/h4-5,8,11,16H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone?
2-(2-bromo-4-nitrophenyl)-1-[3-(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-[3-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 119489922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).