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

C14H19ClN4O3 — CID 90153408

IUPACtert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2N=O)CC1
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(20)19-6-4-18(5-7-19)12-11(17-21)8-10(15)9-16-12/h8-9H,4-7H2,1-3H3
InChIKeyOUZPTVSDYQCDLZ-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.19
Rot. Bonds2

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

tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 90153408) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate
PubChem CID90153408
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Nametert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2N=O)CC1
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(20)19-6-4-18(5-7-19)12-11(17-21)8-10(15)9-16-12/h8-9H,4-7H2,1-3H3
InChIKeyOUZPTVSDYQCDLZ-UHFFFAOYSA-N
XLogP3.19
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate (CID 90153408) is tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2N=O)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is OUZPTVSDYQCDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(20)19-6-4-18(5-7-19)12-11(17-21)8-10(15)9-16-12/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-chloro-3-nitroso-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 3.19, 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-nitroso-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 90153408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).