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

C14H19ClN4O4 — CID 59548752

IUPACtert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)12-11(19(21)22)8-10(15)9-16-12/h8-9H,4-7H2,1-3H3
InChIKeyMRBNDLBGJMLUFV-UHFFFAOYSA-N
MW342.78 g/mol
LogP2.70
Rot. Bonds2

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

tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 59548752) has the molecular formula C14H19ClN4O4 and a molecular weight of 342.78 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID59548752
Molecular FormulaC14H19ClN4O4
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Nametert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)12-11(19(21)22)8-10(15)9-16-12/h8-9H,4-7H2,1-3H3
InChIKeyMRBNDLBGJMLUFV-UHFFFAOYSA-N
XLogP2.70
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.70
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-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 59548752) is tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is MRBNDLBGJMLUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)12-11(19(21)22)8-10(15)9-16-12/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 2.70, 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-chloro-3-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 59548752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).