12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C15H9ClN4 — CID 58034666

IUPAC12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESClc1nc2c(cnc3ccnn32)cc1-c1ccccc1
InChIInChI=1S/C15H9ClN4/c16-14-12(10-4-2-1-3-5-10)8-11-9-17-13-6-7-18-20(13)15(11)19-14/h1-9H
InChIKeyBPXVAQMXMOFECT-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.60
Rot. Bonds1

About 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 58034666) has the molecular formula C15H9ClN4 and a molecular weight of 280.72 g/mol. Its IUPAC name is 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID58034666
Molecular FormulaC15H9ClN4
Molecular Weight280.72 g/mol
Exact Mass280.05
IUPAC Name12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESClc1nc2c(cnc3ccnn32)cc1-c1ccccc1
InChIInChI=1S/C15H9ClN4/c16-14-12(10-4-2-1-3-5-10)8-11-9-17-13-6-7-18-20(13)15(11)19-14/h1-9H
InChIKeyBPXVAQMXMOFECT-UHFFFAOYSA-N
XLogP3.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 58034666) is 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Clc1nc2c(cnc3ccnn32)cc1-c1ccccc1.
What is the InChIKey of 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is BPXVAQMXMOFECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4/c16-14-12(10-4-2-1-3-5-10)8-11-9-17-13-6-7-18-20(13)15(11)19-14/h1-9H.
What are the key properties of 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 280.72 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 58034666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).