4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one

C12H15NO3 — CID 23468294

IUPAC4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one
SMILESCC1CNc2ccc(cc2)C(=O)OC(C)O1
InChIInChI=1S/C12H15NO3/c1-8-7-13-11-5-3-10(4-6-11)12(14)16-9(2)15-8/h3-6,8-9,13H,7H2,1-2H3
InChIKeyZWDCFMUKCQAIGL-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds

About 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one

4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one (PubChem CID 23468294) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one.

Molecular Properties

Compound Name4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one
PubChem CID23468294
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one
SMILESCC1CNc2ccc(cc2)C(=O)OC(C)O1
InChIInChI=1S/C12H15NO3/c1-8-7-13-11-5-3-10(4-6-11)12(14)16-9(2)15-8/h3-6,8-9,13H,7H2,1-2H3
InChIKeyZWDCFMUKCQAIGL-UHFFFAOYSA-N
XLogP2.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one with MolForge

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Related Compounds

5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one
CID 20524686
azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 172781607
4-methyl-3,5-dioxabicyclo[5.3.1]undeca-1(11),7,9-triene-2,6-dione
CID 154020948
2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817465
6-(2-bromophenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116817485
7-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 156641344
2-methyl-6-(4-phenylphenyl)morpholine
CID 43367004
2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one
CID 165157557
(2S,5S)-2-methyl-5-[(2S,4S)-2-methyl-5-oxo-1,3-dioxolan-4-yl]-1,3-dioxolan-4-one
CID 101343749
2,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001888
5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazolidin-2-one
CID 82367269
6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116817481

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one?
The IUPAC name of 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one (CID 23468294) is 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one.
What is the SMILES notation for 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one?
The canonical SMILES for 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one is CC1CNc2ccc(cc2)C(=O)OC(C)O1.
What is the InChIKey of 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one?
The InChIKey is ZWDCFMUKCQAIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-7-13-11-5-3-10(4-6-11)12(14)16-9(2)15-8/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one?
4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one has a molecular weight of 221.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5,7-dioxa-2-azabicyclo[7.2.2]trideca-1(11),9,12-trien-8-one is sourced from PubChem (CID 23468294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).