6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one

C13H15BrN2O3 — CID 22106503

IUPAC6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
SMILESCCc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-2-8-3-4-9(7-10(8)14)13-11(16(18)19)5-6-12(17)15-13/h3-4,7,11,13H,2,5-6H2,1H3,(H,15,17)
InChIKeyGEQRHBWMZPZIOD-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.61
Rot. Bonds3

About 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one

6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one (PubChem CID 22106503) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
PubChem CID22106503
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
SMILESCCc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-2-8-3-4-9(7-10(8)14)13-11(16(18)19)5-6-12(17)15-13/h3-4,7,11,13H,2,5-6H2,1H3,(H,15,17)
InChIKeyGEQRHBWMZPZIOD-UHFFFAOYSA-N
XLogP2.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-Nitro-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 2905938
6-(2-Fluorophenyl)-5-nitropiperidin-2-one
CID 605672
6-(5-Bromo-2-fluorophenyl)-5-nitropiperidin-2-one
CID 2906318
6-(2-Bromophenyl)-5-nitropiperidin-2-one
CID 2906267
6-(4-Methylphenyl)-5-nitro-2-piperidinone
CID 2731806
6-(4-Bromophenyl)-5-nitro-2-piperidinone
CID 2898234
6-(3-Bromophenyl)-5-nitropiperidin-2-one
CID 2906485
6-(3-Bromo-4-fluorophenyl)-5-nitropiperidin-2-one
CID 2898345
6-[4-(Methylethyl)phenyl]-5-nitropiperidin-2-one
CID 2936966
5-Nitro-6-phenylpiperidin-2-one
CID 317220
(5S,6R)-5-nitro-6-phenylpiperidin-2-one
CID 1417893
(5S,6R)-5-nitro-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 717403

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one (CID 22106503) is 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one is CCc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1Br.
What is the InChIKey of 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one?
The InChIKey is GEQRHBWMZPZIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-8-3-4-9(7-10(8)14)13-11(16(18)19)5-6-12(17)15-13/h3-4,7,11,13H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one?
6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one has a molecular weight of 327.18 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 22106503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).