10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

C12H11N2O+ — CID 20784260

IUPAC10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESCC[n+]1cc2cccc3ccn(c1=O)c32
InChIInChI=1S/C12H11N2O/c1-2-13-8-10-5-3-4-9-6-7-14(11(9)10)12(13)15/h3-8H,2H2,1H3/q+1
InChIKeyLYHQOBMNYUQLBB-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.20
Rot. Bonds1

About 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 20784260) has the molecular formula C12H11N2O+ and a molecular weight of 199.23 g/mol. Its IUPAC name is 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.

Molecular Properties

Compound Name10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID20784260
Molecular FormulaC12H11N2O+
Molecular Weight199.23 g/mol
Exact Mass199.09
IUPAC Name10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESCC[n+]1cc2cccc3ccn(c1=O)c32
InChIInChI=1S/C12H11N2O/c1-2-13-8-10-5-3-4-9-6-7-14(11(9)10)12(13)15/h3-8H,2H2,1H3/q+1
InChIKeyLYHQOBMNYUQLBB-UHFFFAOYSA-N
XLogP1.20
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 20784017
10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 20784009
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile
CID 131866617
7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 20784101
1-(2,2-difluoroethyl)-7-ethylindole
CID 116618758
10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 91194065
7-ethylindole-1-carboxylic acid
CID 22338112
2-(1-methylindol-7-yl)butanoic acid
CID 82614336
7-ethyl-1-prop-2-ynylindole
CID 116618856
2-(7-ethylindol-1-yl)acetic acid
CID 28602716
1-(1-ethylindol-7-yl)propan-2-one
CID 115106501
1-methylindole-7-sulfonamide
CID 67982357

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The IUPAC name of 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 20784260) is 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.
What is the SMILES notation for 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The canonical SMILES for 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is CC[n+]1cc2cccc3ccn(c1=O)c32.
What is the InChIKey of 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is LYHQOBMNYUQLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O/c1-2-13-8-10-5-3-4-9-6-7-14(11(9)10)12(13)15/h3-8H,2H2,1H3/q+1.
What are the key properties of 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one has a molecular weight of 199.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is sourced from PubChem (CID 20784260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).