2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one

C14H17NO — CID 155006098

IUPAC2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one
SMILESCC(C)C1Cc2cccc3c2N1CCC3=O
InChIInChI=1S/C14H17NO/c1-9(2)12-8-10-4-3-5-11-13(16)6-7-15(12)14(10)11/h3-5,9,12H,6-8H2,1-2H3
InChIKeyGNLNWEPSHZAQCP-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.66
Rot. Bonds1

About 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one

2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one (PubChem CID 155006098) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one.

Molecular Properties

Compound Name2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one
PubChem CID155006098
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one
SMILESCC(C)C1Cc2cccc3c2N1CCC3=O
InChIInChI=1S/C14H17NO/c1-9(2)12-8-10-4-3-5-11-13(16)6-7-15(12)14(10)11/h3-5,9,12H,6-8H2,1-2H3
InChIKeyGNLNWEPSHZAQCP-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one?
The IUPAC name of 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one (CID 155006098) is 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one.
What is the SMILES notation for 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one?
The canonical SMILES for 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one is CC(C)C1Cc2cccc3c2N1CCC3=O.
What is the InChIKey of 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one?
The InChIKey is GNLNWEPSHZAQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-9(2)12-8-10-4-3-5-11-13(16)6-7-15(12)14(10)11/h3-5,9,12H,6-8H2,1-2H3.
What are the key properties of 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one?
2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one has a molecular weight of 215.30 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-one is sourced from PubChem (CID 155006098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).