5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one

C12H12BrN3O5 — CID 62024742

IUPAC5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one
SMILESO=C1CCN(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)CC1
InChIInChI=1S/C12H12BrN3O5/c13-8-5-10(16(20)21)12(19)15(6-8)7-11(18)14-3-1-9(17)2-4-14/h5-6H,1-4,7H2
InChIKeyVDOYPKJDMIZLLM-UHFFFAOYSA-N
MW358.15 g/mol
LogP0.71
Rot. Bonds3

About 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one

5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one (PubChem CID 62024742) has the molecular formula C12H12BrN3O5 and a molecular weight of 358.15 g/mol. Its IUPAC name is 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one
PubChem CID62024742
Molecular FormulaC12H12BrN3O5
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Name5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one
SMILESO=C1CCN(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)CC1
InChIInChI=1S/C12H12BrN3O5/c13-8-5-10(16(20)21)12(19)15(6-8)7-11(18)14-3-1-9(17)2-4-14/h5-6H,1-4,7H2
InChIKeyVDOYPKJDMIZLLM-UHFFFAOYSA-N
XLogP0.71
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 50.71
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62023265
5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one
CID 82850076
3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanal
CID 63040585
5-bromo-1-[2-(diethylamino)ethyl]-3-nitropyridin-2-one
CID 86791789
tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
CID 116662666
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
5-bromo-1-cyclobutyl-3-nitropyridin-2-one
CID 136544612
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one
CID 103011041
methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665096
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one?
The IUPAC name of 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one (CID 62024742) is 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one is O=C1CCN(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)CC1.
What is the InChIKey of 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one?
The InChIKey is VDOYPKJDMIZLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5/c13-8-5-10(16(20)21)12(19)15(6-8)7-11(18)14-3-1-9(17)2-4-14/h5-6H,1-4,7H2.
What are the key properties of 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one?
5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one has a molecular weight of 358.15 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 62024742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).