(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C16H14Cl3N — CID 142920791

IUPAC(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClCC[C@@H]1c2ccc(Cl)cc2CCc2cc(Cl)cnc21
InChIInChI=1S/C16H14Cl3N/c17-6-5-15-14-4-3-12(18)7-10(14)1-2-11-8-13(19)9-20-16(11)15/h3-4,7-9,15H,1-2,5-6H2/t15-/m1/s1
InChIKeyLIRAFZXEIJRWCU-OAHLLOKOSA-N
MW326.65 g/mol
LogP5.25
Rot. Bonds2

About (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 142920791) has the molecular formula C16H14Cl3N and a molecular weight of 326.65 g/mol. Its IUPAC name is (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID142920791
Molecular FormulaC16H14Cl3N
Molecular Weight326.65 g/mol
Exact Mass325.02
IUPAC Name(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClCC[C@@H]1c2ccc(Cl)cc2CCc2cc(Cl)cnc21
InChIInChI=1S/C16H14Cl3N/c17-6-5-15-14-4-3-12(18)7-10(14)1-2-11-8-13(19)9-20-16(11)15/h3-4,7-9,15H,1-2,5-6H2/t15-/m1/s1
InChIKeyLIRAFZXEIJRWCU-OAHLLOKOSA-N
XLogP5.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.65
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 142920791) is (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is ClCC[C@@H]1c2ccc(Cl)cc2CCc2cc(Cl)cnc21.
What is the InChIKey of (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is LIRAFZXEIJRWCU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14Cl3N/c17-6-5-15-14-4-3-12(18)7-10(14)1-2-11-8-13(19)9-20-16(11)15/h3-4,7-9,15H,1-2,5-6H2/t15-/m1/s1.
What are the key properties of (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 326.65 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 142920791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).