tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

C14H21N5O2 — CID 56632438

IUPACtert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1cc(NN)nnc1C2
InChIInChI=1S/C14H21N5O2/c1-14(2,3)21-13(20)19-8-4-5-11(19)9-7-12(16-15)18-17-10(9)6-8/h7-8,11H,4-6,15H2,1-3H3,(H,16,18)
InChIKeyIATMAVRUOFBWEA-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate (PubChem CID 56632438) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
PubChem CID56632438
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nametert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1cc(NN)nnc1C2
InChIInChI=1S/C14H21N5O2/c1-14(2,3)21-13(20)19-8-4-5-11(19)9-7-12(16-15)18-17-10(9)6-8/h7-8,11H,4-6,15H2,1-3H3,(H,16,18)
InChIKeyIATMAVRUOFBWEA-UHFFFAOYSA-N
XLogP1.76
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The IUPAC name of tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate (CID 56632438) is tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate is CC(C)(C)OC(=O)N1C2CCC1c1cc(NN)nnc1C2.
What is the InChIKey of tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The InChIKey is IATMAVRUOFBWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-14(2,3)21-13(20)19-8-4-5-11(19)9-7-12(16-15)18-17-10(9)6-8/h7-8,11H,4-6,15H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate has a molecular weight of 291.36 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 56632438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).