2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride

C18H19Cl2N2- — CID 53314803

IUPAC2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
SMILES[Cl-].[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H19ClN2.ClH/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21;/h7-10,20H,1-6,11H2;1H/p-1
InChIKeyYGTOQNJQSVHEDQ-UHFFFAOYSA-M
MW334.27 g/mol
LogP0.65
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride

2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride (PubChem CID 53314803) has the molecular formula C18H19Cl2N2- and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
PubChem CID53314803
Molecular FormulaC18H19Cl2N2-
Molecular Weight334.27 g/mol
Exact Mass333.09
IUPAC Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
SMILES[Cl-].[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H19ClN2.ClH/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21;/h7-10,20H,1-6,11H2;1H/p-1
InChIKeyYGTOQNJQSVHEDQ-UHFFFAOYSA-M
XLogP0.65
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride (CID 53314803) is 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride is [Cl-].[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
The InChIKey is YGTOQNJQSVHEDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19ClN2.ClH/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21;/h7-10,20H,1-6,11H2;1H/p-1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride has a molecular weight of 334.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride is sourced from PubChem (CID 53314803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).