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

C23H32N8O6 — CID 156566071

IUPACtert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C14H20N4O4.C9H12N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h4-5,10H,6-9H2,1-3H3;1-2,7,10H,3-6H2
InChIKeyQVAHBHNYNNEGMU-UHFFFAOYSA-N
MW516.56 g/mol
LogP2.45
Rot. Bonds4

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

tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine (PubChem CID 156566071) has the molecular formula C23H32N8O6 and a molecular weight of 516.56 g/mol. Its IUPAC name is tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Nametert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine
PubChem CID156566071
Molecular FormulaC23H32N8O6
Molecular Weight516.56 g/mol
Exact Mass516.24
IUPAC Nametert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C14H20N4O4.C9H12N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h4-5,10H,6-9H2,1-3H3;1-2,7,10H,3-6H2
InChIKeyQVAHBHNYNNEGMU-UHFFFAOYSA-N
XLogP2.45
TPSA160.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine?
The IUPAC name of tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine (CID 156566071) is tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)nc1.
What is the InChIKey of tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine?
The InChIKey is QVAHBHNYNNEGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C9H12N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h4-5,10H,6-9H2,1-3H3;1-2,7,10H,3-6H2.
What are the key properties of tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine?
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine has a molecular weight of 516.56 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 156566071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).