1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one

C16H20ClNO — CID 44825916

IUPAC1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2CC1c1cc(Cl)ccc12
InChIInChI=1S/C16H20ClNO/c1-16(2,3)15(19)18-7-6-10-8-14(18)13-9-11(17)4-5-12(10)13/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyHNYSZODKFBNQGQ-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.15
Rot. Bonds

About 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one

1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one (PubChem CID 44825916) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one
PubChem CID44825916
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2CC1c1cc(Cl)ccc12
InChIInChI=1S/C16H20ClNO/c1-16(2,3)15(19)18-7-6-10-8-14(18)13-9-11(17)4-5-12(10)13/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyHNYSZODKFBNQGQ-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one (CID 44825916) is 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC2CC1c1cc(Cl)ccc12.
What is the InChIKey of 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HNYSZODKFBNQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-16(2,3)15(19)18-7-6-10-8-14(18)13-9-11(17)4-5-12(10)13/h4-5,9-10,14H,6-8H2,1-3H3.
What are the key properties of 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one?
1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one has a molecular weight of 277.80 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 44825916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).