4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one

C12H13BrClN3O2 — CID 63601394

IUPAC4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H13BrClN3O2/c1-2-9-11(18)15-3-4-17(9)12(19)8-5-7(13)6-16-10(8)14/h5-6,9H,2-4H2,1H3,(H,15,18)
InChIKeyHTTCNKBOAOTCBE-UHFFFAOYSA-N
MW346.61 g/mol
LogP1.85
Rot. Bonds2

About 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one

4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one (PubChem CID 63601394) has the molecular formula C12H13BrClN3O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one
PubChem CID63601394
Molecular FormulaC12H13BrClN3O2
Molecular Weight346.61 g/mol
Exact Mass344.99
IUPAC Name4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H13BrClN3O2/c1-2-9-11(18)15-3-4-17(9)12(19)8-5-7(13)6-16-10(8)14/h5-6,9H,2-4H2,1H3,(H,15,18)
InChIKeyHTTCNKBOAOTCBE-UHFFFAOYSA-N
XLogP1.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-chlorobenzoyl)-3-ethylpiperazin-2-one
CID 63600677
4-(2,4-dibromobenzoyl)-3-ethylpiperazin-2-one
CID 103882803
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
CID 107029813
4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one
CID 55215755
3-ethyl-4-(4-hydrazinyl-6-methylpyridine-3-carbonyl)piperazin-2-one
CID 81249127
4-(2,5-dimethylthiophene-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601701
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
4-(2-bromo-5-methoxybenzoyl)-3-ethylpiperazin-2-one
CID 63601017
4-(2-chloro-6-methylpyridine-4-carbonyl)-3-ethylpiperazin-2-one
CID 113378431
1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195185
3-ethyl-4-(2-hydroxy-3,5-diiodobenzoyl)piperazin-2-one
CID 63601340
3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 63602080

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one (CID 63601394) is 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one?
The InChIKey is HTTCNKBOAOTCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2/c1-2-9-11(18)15-3-4-17(9)12(19)8-5-7(13)6-16-10(8)14/h5-6,9H,2-4H2,1H3,(H,15,18).
What are the key properties of 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one?
4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one has a molecular weight of 346.61 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 63601394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).