1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone

C13H13NO2 — CID 59972687

IUPAC1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone
SMILESCC(=O)c1c(C)n2c3c(cccc13)OCC2
InChIInChI=1S/C13H13NO2/c1-8-12(9(2)15)10-4-3-5-11-13(10)14(8)6-7-16-11/h3-5H,6-7H2,1-2H3
InChIKeyPRJZMTPQCXJTJI-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.54
Rot. Bonds1

About 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone

1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone (PubChem CID 59972687) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone
PubChem CID59972687
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone
SMILESCC(=O)c1c(C)n2c3c(cccc13)OCC2
InChIInChI=1S/C13H13NO2/c1-8-12(9(2)15)10-4-3-5-11-13(10)14(8)6-7-16-11/h3-5H,6-7H2,1-2H3
InChIKeyPRJZMTPQCXJTJI-UHFFFAOYSA-N
XLogP2.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone (CID 59972687) is 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone is CC(=O)c1c(C)n2c3c(cccc13)OCC2.
What is the InChIKey of 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone?
The InChIKey is PRJZMTPQCXJTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-12(9(2)15)10-4-3-5-11-13(10)14(8)6-7-16-11/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone?
1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone has a molecular weight of 215.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone is sourced from PubChem (CID 59972687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).