tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate

C14H19BrN4O4 — CID 155390622

IUPACtert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cnc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19BrN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)11-8-10(15)9-16-12(11)19(21)22/h8-9H,4-7H2,1-3H3
InChIKeyLVUWPUCPFJUWAV-UHFFFAOYSA-N
MW387.23 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 155390622) has the molecular formula C14H19BrN4O4 and a molecular weight of 387.23 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate
PubChem CID155390622
Molecular FormulaC14H19BrN4O4
Molecular Weight387.23 g/mol
Exact Mass386.06
IUPAC Nametert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cnc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19BrN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)11-8-10(15)9-16-12(11)19(21)22/h8-9H,4-7H2,1-3H3
InChIKeyLVUWPUCPFJUWAV-UHFFFAOYSA-N
XLogP2.81
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate (CID 155390622) is tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Br)cnc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is LVUWPUCPFJUWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)11-8-10(15)9-16-12(11)19(21)22/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 387.23 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 155390622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).