(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C14H17BrN2O3 — CID 104967303

IUPAC(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C14H17BrN2O3/c1-9-5-3-6-10(2)16(9)14(18)11-7-4-8-12(13(11)15)17(19)20/h4,7-10H,3,5-6H2,1-2H3/t9-,10+
InChIKeyWKHJYSQEOBBLMB-AOOOYVTPSA-N
MW341.21 g/mol
LogP3.76
Rot. Bonds2

About (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 104967303) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID104967303
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C14H17BrN2O3/c1-9-5-3-6-10(2)16(9)14(18)11-7-4-8-12(13(11)15)17(19)20/h4,7-10H,3,5-6H2,1-2H3/t9-,10+
InChIKeyWKHJYSQEOBBLMB-AOOOYVTPSA-N
XLogP3.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone 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

(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114545544
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 172646893
(3-bromo-2-fluorophenyl)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 106547486
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
1-(2-bromo-3-nitrobenzoyl)piperidin-2-one
CID 132563686
(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755683
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(3-amino-2-chlorophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104966919
(2-bromo-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103848525

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 104967303) is (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is WKHJYSQEOBBLMB-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-5-3-6-10(2)16(9)14(18)11-7-4-8-12(13(11)15)17(19)20/h4,7-10H,3,5-6H2,1-2H3/t9-,10+.
What are the key properties of (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 341.21 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 104967303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).