5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

C11H11NO — CID 50877055

IUPAC5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESO=C1Cc2cccc3c2C1NCC3
InChIInChI=1S/C11H11NO/c13-9-6-8-3-1-2-7-4-5-12-11(9)10(7)8/h1-3,11-12H,4-6H2
InChIKeyMZIPIJOWBUMOKZ-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.00
Rot. Bonds

About 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (PubChem CID 50877055) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one.

Molecular Properties

Compound Name5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
PubChem CID50877055
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESO=C1Cc2cccc3c2C1NCC3
InChIInChI=1S/C11H11NO/c13-9-6-8-3-1-2-7-4-5-12-11(9)10(7)8/h1-3,11-12H,4-6H2
InChIKeyMZIPIJOWBUMOKZ-UHFFFAOYSA-N
XLogP1.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
CID 7060632
1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 174954267
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 96972246
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 121229284
1-ethenyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 83358351
(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130715072
8-fluoro-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 66875826
8-chloro-1-cyclopropyl-1,2,3,4-tetrahydroisoquinoline
CID 83358632
2-(8-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 82379309
8-bromo-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 130040965
8-chloro-1-ethenyl-1,2,3,4-tetrahydroisoquinoline
CID 83358714
1-(1-sulfanylethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 83358374

Frequently Asked Questions

What is the IUPAC name of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The IUPAC name of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (CID 50877055) is 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one.
What is the SMILES notation for 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The canonical SMILES for 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is O=C1Cc2cccc3c2C1NCC3.
What is the InChIKey of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The InChIKey is MZIPIJOWBUMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c13-9-6-8-3-1-2-7-4-5-12-11(9)10(7)8/h1-3,11-12H,4-6H2.
What are the key properties of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one has a molecular weight of 173.22 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is sourced from PubChem (CID 50877055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).