1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one

C14H17NO — CID 116993442

IUPAC1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
SMILESCC(=O)Cc1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C14H17NO/c1-10(16)7-11-8-12-3-2-5-15-6-4-13(9-11)14(12)15/h8-9H,2-7H2,1H3
InChIKeyTYJBYBIWILURGZ-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.13
Rot. Bonds2

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one

1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one (PubChem CID 116993442) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
PubChem CID116993442
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
SMILESCC(=O)Cc1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C14H17NO/c1-10(16)7-11-8-12-3-2-5-15-6-4-13(9-11)14(12)15/h8-9H,2-7H2,1H3
InChIKeyTYJBYBIWILURGZ-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one with MolForge

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Related Compounds

1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
6-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993333
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
1-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]propan-2-one
CID 82540729
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone
CID 10063823
1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 86273439
1-(2-piperidin-1-yl-4-pyridinyl)propan-2-one
CID 83888257
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile
CID 116993482
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
CID 116993440
ethane;1-(3-ethoxypropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676200
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176

Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one?
The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one (CID 116993442) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one.
What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one?
The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one is CC(=O)Cc1cc2c3c(c1)CCN3CCC2.
What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one?
The InChIKey is TYJBYBIWILURGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-10(16)7-11-8-12-3-2-5-15-6-4-13(9-11)14(12)15/h8-9H,2-7H2,1H3.
What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one?
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one has a molecular weight of 215.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one is sourced from PubChem (CID 116993442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).