4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide

C13H14BrN3O4 — CID 64669403

IUPAC4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide
SMILESCN1CC(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CCC1=O
InChIInChI=1S/C13H14BrN3O4/c1-16-7-9(3-5-12(16)18)15-13(19)8-2-4-10(14)11(6-8)17(20)21/h2,4,6,9H,3,5,7H2,1H3,(H,15,19)
InChIKeyLYYLRZPSSYLRRQ-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.71
Rot. Bonds3

About 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide

4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide (PubChem CID 64669403) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide
PubChem CID64669403
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide
SMILESCN1CC(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CCC1=O
InChIInChI=1S/C13H14BrN3O4/c1-16-7-9(3-5-12(16)18)15-13(19)8-2-4-10(14)11(6-8)17(20)21/h2,4,6,9H,3,5,7H2,1H3,(H,15,19)
InChIKeyLYYLRZPSSYLRRQ-UHFFFAOYSA-N
XLogP1.71
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.71
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-bromo-N-(1-methyl-6-oxopiperidin-3-yl)pyridine-4-carboxamide
CID 103752814
4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 43215199
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
4-amino-3-fluoro-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 64655889
cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321375
2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide
CID 103733913
N-(1-methyl-6-oxopiperidin-3-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104615091
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
3,5-dihydroxy-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 103892579
2-amino-N-(1-methyl-6-oxopiperidin-3-yl)pyridine-4-carboxamide
CID 64667254
N-(1-methyl-6-oxopiperidin-3-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 64668240
2-bromo-4-chloro-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 103765334

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide (CID 64669403) is 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide is CN1CC(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CCC1=O.
What is the InChIKey of 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide?
The InChIKey is LYYLRZPSSYLRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-16-7-9(3-5-12(16)18)15-13(19)8-2-4-10(14)11(6-8)17(20)21/h2,4,6,9H,3,5,7H2,1H3,(H,15,19).
What are the key properties of 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide?
4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide has a molecular weight of 356.18 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 64669403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).