1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine

C13H19ClN4O2 — CID 62775570

IUPAC1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
SMILESCCC(C)N1CCN(c2nc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19ClN4O2/c1-3-10(2)16-6-8-17(9-7-16)13-11(18(19)20)4-5-12(14)15-13/h4-5,10H,3,6-9H2,1-2H3
InChIKeyPLXRFBOJQCVFIF-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.56
Rot. Bonds4

About 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine

1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine (PubChem CID 62775570) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
PubChem CID62775570
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
SMILESCCC(C)N1CCN(c2nc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19ClN4O2/c1-3-10(2)16-6-8-17(9-7-16)13-11(18(19)20)4-5-12(14)15-13/h4-5,10H,3,6-9H2,1-2H3
InChIKeyPLXRFBOJQCVFIF-UHFFFAOYSA-N
XLogP2.56
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine (CID 62775570) is 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine is CCC(C)N1CCN(c2nc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine?
The InChIKey is PLXRFBOJQCVFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-3-10(2)16-6-8-17(9-7-16)13-11(18(19)20)4-5-12(14)15-13/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine?
1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine has a molecular weight of 298.77 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 62775570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).