5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one

C11H13NO2 — CID 20524686

IUPAC5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one
SMILESCC1CCNc2ccc(cc2)C(=O)O1
InChIInChI=1S/C11H13NO2/c1-8-6-7-12-10-4-2-9(3-5-10)11(13)14-8/h2-5,8,12H,6-7H2,1H3
InChIKeyNVUAYVFARBEVMT-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.05
Rot. Bonds

About 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one

5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one (PubChem CID 20524686) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one.

Molecular Properties

Compound Name5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one
PubChem CID20524686
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one
SMILESCC1CCNc2ccc(cc2)C(=O)O1
InChIInChI=1S/C11H13NO2/c1-8-6-7-12-10-4-2-9(3-5-10)11(13)14-8/h2-5,8,12H,6-7H2,1H3
InChIKeyNVUAYVFARBEVMT-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one
CID 23468294
azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 172781607
3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione
CID 141176159
2-methyl-1-oxa-5-azacyclotridecane-6,13-dione
CID 71819182
9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82229787
2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817465
(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one
CID 132533075
6-(2-bromophenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116817485
4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
CID 169440192
6-methyloxan-2-one
CID 160564586
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
6-(2-methylphenyl)-1,3-oxazinan-2-one
CID 69323043

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one?
The IUPAC name of 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one (CID 20524686) is 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one.
What is the SMILES notation for 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one?
The canonical SMILES for 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one is CC1CCNc2ccc(cc2)C(=O)O1.
What is the InChIKey of 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one?
The InChIKey is NVUAYVFARBEVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-6-7-12-10-4-2-9(3-5-10)11(13)14-8/h2-5,8,12H,6-7H2,1H3.
What are the key properties of 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one?
5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one has a molecular weight of 191.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one is sourced from PubChem (CID 20524686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).