1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one

C14H15NO2 — CID 58329544

IUPAC1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
SMILESO=C(CO)Cc1cn2c3c(cccc13)CCC2
InChIInChI=1S/C14H15NO2/c16-9-12(17)7-11-8-15-6-2-4-10-3-1-5-13(11)14(10)15/h1,3,5,8,16H,2,4,6-7,9H2
InChIKeyPHPZGAWLTXJXLH-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.69
Rot. Bonds3

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one (PubChem CID 58329544) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
PubChem CID58329544
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
SMILESO=C(CO)Cc1cn2c3c(cccc13)CCC2
InChIInChI=1S/C14H15NO2/c16-9-12(17)7-11-8-15-6-2-4-10-3-1-5-13(11)14(10)15/h1,3,5,8,16H,2,4,6-7,9H2
InChIKeyPHPZGAWLTXJXLH-UHFFFAOYSA-N
XLogP1.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one?
The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one (CID 58329544) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one.
What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one?
The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one is O=C(CO)Cc1cn2c3c(cccc13)CCC2.
What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one?
The InChIKey is PHPZGAWLTXJXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-9-12(17)7-11-8-15-6-2-4-10-3-1-5-13(11)14(10)15/h1,3,5,8,16H,2,4,6-7,9H2.
What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one?
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one has a molecular weight of 229.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one is sourced from PubChem (CID 58329544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).