6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one

C12H13BrN2O4 — CID 544506

IUPAC6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccc(Br)cc1C1NC(=O)CCC1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c1-19-10-4-2-7(13)6-8(10)12-9(15(17)18)3-5-11(16)14-12/h2,4,6,9,12H,3,5H2,1H3,(H,14,16)
InChIKeyGYNLENYWMBGSAY-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.05
Rot. Bonds3

About 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one

6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 544506) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one
PubChem CID544506
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccc(Br)cc1C1NC(=O)CCC1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c1-19-10-4-2-7(13)6-8(10)12-9(15(17)18)3-5-11(16)14-12/h2,4,6,9,12H,3,5H2,1H3,(H,14,16)
InChIKeyGYNLENYWMBGSAY-UHFFFAOYSA-N
XLogP2.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.05
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

5-Nitro-6-[2-(propan-2-yloxy)phenyl]piperidin-2-one
CID 605192
6-(2,5-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2905926
6-(2-Ethoxyphenyl)-5-nitropiperidin-2-one
CID 3158354
6-(4-Methoxyphenyl)-5-nitropiperidin-2-one
CID 3158364
6-(3-Methoxyphenyl)-5-nitropiperidin-2-one
CID 544460
6-(2-Methoxyphenyl)-5-nitropiperidin-2-one
CID 2731813
6-(2-Butoxyphenyl)-5-nitropiperidin-2-one
CID 2906658
6-(4-Bromo-2,5-dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2906368
6-(3-Bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2917262
6-[2-(Benzyloxy)phenyl]-5-nitropiperidin-2-one
CID 2905992
3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide
CID 17476418
5-Nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one
CID 19075162

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one (CID 544506) is 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one is COc1ccc(Br)cc1C1NC(=O)CCC1[N+](=O)[O-].
What is the InChIKey of 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is GYNLENYWMBGSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-19-10-4-2-7(13)6-8(10)12-9(15(17)18)3-5-11(16)14-12/h2,4,6,9,12H,3,5H2,1H3,(H,14,16).
What are the key properties of 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one?
6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 329.15 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-methoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 544506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).