9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C18H18ClN — CID 44825874

IUPAC9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESClc1ccc2c(c1)C1CC2CCN1Cc1ccccc1
InChIInChI=1S/C18H18ClN/c19-15-6-7-16-14-8-9-20(18(10-14)17(16)11-15)12-13-4-2-1-3-5-13/h1-7,11,14,18H,8-10,12H2
InChIKeyCCNZWSCDUQWZTA-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.77
Rot. Bonds2

About 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 44825874) has the molecular formula C18H18ClN and a molecular weight of 283.80 g/mol. Its IUPAC name is 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID44825874
Molecular FormulaC18H18ClN
Molecular Weight283.80 g/mol
Exact Mass283.11
IUPAC Name9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESClc1ccc2c(c1)C1CC2CCN1Cc1ccccc1
InChIInChI=1S/C18H18ClN/c19-15-6-7-16-14-8-9-20(18(10-14)17(16)11-15)12-13-4-2-1-3-5-13/h1-7,11,14,18H,8-10,12H2
InChIKeyCCNZWSCDUQWZTA-UHFFFAOYSA-N
XLogP4.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 44825874) is 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is Clc1ccc2c(c1)C1CC2CCN1Cc1ccccc1.
What is the InChIKey of 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is CCNZWSCDUQWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN/c19-15-6-7-16-14-8-9-20(18(10-14)17(16)11-15)12-13-4-2-1-3-5-13/h1-7,11,14,18H,8-10,12H2.
What are the key properties of 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 283.80 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 44825874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).