tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

C15H14ClN3O2 — CID 118010769

IUPACtert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(Cl)nc21
InChIInChI=1S/C15H14ClN3O2/c1-15(2,3)21-14(20)19-11-6-7-17-8-10(11)9-4-5-12(16)18-13(9)19/h4-8H,1-3H3
InChIKeyIHDUNYPPHYFNGR-UHFFFAOYSA-N
MW303.75 g/mol
LogP4.02
Rot. Bonds

About tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 118010769) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID118010769
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Nametert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(Cl)nc21
InChIInChI=1S/C15H14ClN3O2/c1-15(2,3)21-14(20)19-11-6-7-17-8-10(11)9-4-5-12(16)18-13(9)19/h4-8H,1-3H3
InChIKeyIHDUNYPPHYFNGR-UHFFFAOYSA-N
XLogP4.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The IUPAC name of tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 118010769) is tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.
What is the SMILES notation for tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The canonical SMILES for tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The InChIKey is IHDUNYPPHYFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-15(2,3)21-14(20)19-11-6-7-17-8-10(11)9-4-5-12(16)18-13(9)19/h4-8H,1-3H3.
What are the key properties of tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 118010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).