(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one

C14H17BrN2O6 — CID 1044923

IUPAC(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc([C@@H]2NC(=O)CC[C@@H]2[N+](=O)[O-])c(Br)c(OC)c1OC
InChIInChI=1S/C14H17BrN2O6/c1-21-9-6-7(11(15)14(23-3)13(9)22-2)12-8(17(19)20)4-5-10(18)16-12/h6,8,12H,4-5H2,1-3H3,(H,16,18)/t8-,12-/m0/s1
InChIKeyXUYCOOVBDZXMHA-UFBFGSQYSA-N
MW389.20 g/mol
LogP2.07
Rot. Bonds5

About (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one

(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 1044923) has the molecular formula C14H17BrN2O6 and a molecular weight of 389.20 g/mol. Its IUPAC name is (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
PubChem CID1044923
Molecular FormulaC14H17BrN2O6
Molecular Weight389.20 g/mol
Exact Mass388.03
IUPAC Name(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc([C@@H]2NC(=O)CC[C@@H]2[N+](=O)[O-])c(Br)c(OC)c1OC
InChIInChI=1S/C14H17BrN2O6/c1-21-9-6-7(11(15)14(23-3)13(9)22-2)12-8(17(19)20)4-5-10(18)16-12/h6,8,12H,4-5H2,1-3H3,(H,16,18)/t8-,12-/m0/s1
InChIKeyXUYCOOVBDZXMHA-UFBFGSQYSA-N
XLogP2.07
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one 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

(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
CID 703180
(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
CID 705361
6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
CID 54446205
(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
CID 22106503
(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one
CID 705369
5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one
CID 64541449
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459
2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486235
(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 135079080
(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol
CID 101234280

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one (CID 1044923) is (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one is COc1cc([C@@H]2NC(=O)CC[C@@H]2[N+](=O)[O-])c(Br)c(OC)c1OC.
What is the InChIKey of (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is XUYCOOVBDZXMHA-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H17BrN2O6/c1-21-9-6-7(11(15)14(23-3)13(9)22-2)12-8(17(19)20)4-5-10(18)16-12/h6,8,12H,4-5H2,1-3H3,(H,16,18)/t8-,12-/m0/s1.
What are the key properties of (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one?
(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 389.20 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 1044923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).