4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one

C11H13ClN4O3 — CID 114070846

IUPAC4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C11H13ClN4O3/c1-2-8-11(17)13-3-4-15(8)10-6-7(16(18)19)5-9(12)14-10/h5-6,8H,2-4H2,1H3,(H,13,17)
InChIKeyORZKLIWULOIQHF-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.36
Rot. Bonds3

About 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one

4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one (PubChem CID 114070846) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one
PubChem CID114070846
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Name4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C11H13ClN4O3/c1-2-8-11(17)13-3-4-15(8)10-6-7(16(18)19)5-9(12)14-10/h5-6,8H,2-4H2,1H3,(H,13,17)
InChIKeyORZKLIWULOIQHF-UHFFFAOYSA-N
XLogP1.36
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one (CID 114070846) is 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1cc([N+](=O)[O-])cc(Cl)n1.
What is the InChIKey of 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one?
The InChIKey is ORZKLIWULOIQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3/c1-2-8-11(17)13-3-4-15(8)10-6-7(16(18)19)5-9(12)14-10/h5-6,8H,2-4H2,1H3,(H,13,17).
What are the key properties of 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one?
4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one has a molecular weight of 284.70 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-nitro-2-pyridinyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 114070846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).