4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one

C11H13BrClN3O — CID 114837103

IUPAC4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ncc(Cl)cc1Br
InChIInChI=1S/C11H13BrClN3O/c1-2-9-11(17)14-3-4-16(9)10-8(12)5-7(13)6-15-10/h5-6,9H,2-4H2,1H3,(H,14,17)
InChIKeyMIOXTELRSOEWKW-UHFFFAOYSA-N
MW318.60 g/mol
LogP2.21
Rot. Bonds2

About 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one

4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one (PubChem CID 114837103) has the molecular formula C11H13BrClN3O and a molecular weight of 318.60 g/mol. Its IUPAC name is 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one
PubChem CID114837103
Molecular FormulaC11H13BrClN3O
Molecular Weight318.60 g/mol
Exact Mass316.99
IUPAC Name4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ncc(Cl)cc1Br
InChIInChI=1S/C11H13BrClN3O/c1-2-9-11(17)14-3-4-16(9)10-8(12)5-7(13)6-15-10/h5-6,9H,2-4H2,1H3,(H,14,17)
InChIKeyMIOXTELRSOEWKW-UHFFFAOYSA-N
XLogP2.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one (CID 114837103) is 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1ncc(Cl)cc1Br.
What is the InChIKey of 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one?
The InChIKey is MIOXTELRSOEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3O/c1-2-9-11(17)14-3-4-16(9)10-8(12)5-7(13)6-15-10/h5-6,9H,2-4H2,1H3,(H,14,17).
What are the key properties of 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one?
4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one has a molecular weight of 318.60 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-chloro-2-pyridinyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 114837103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).