azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione

C11H13NO4 — CID 172781607

IUPACazane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
SMILESCC1COC(=O)c2ccc(cc2)C(=O)O1.N
InChIInChI=1S/C11H10O4.H3N/c1-7-6-14-10(12)8-2-4-9(5-3-8)11(13)15-7;/h2-5,7H,6H2,1H3;1H3
InChIKeyOIIRFCCNEYFIDR-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.56
Rot. Bonds

About azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione

azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione (PubChem CID 172781607) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione.

Molecular Properties

Compound Nameazane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
PubChem CID172781607
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameazane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
SMILESCC1COC(=O)c2ccc(cc2)C(=O)O1.N
InChIInChI=1S/C11H10O4.H3N/c1-7-6-14-10(12)8-2-4-9(5-3-8)11(13)15-7;/h2-5,7H,6H2,1H3;1H3
InChIKeyOIIRFCCNEYFIDR-UHFFFAOYSA-N
XLogP1.56
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione with MolForge

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Related Compounds

(5S)-5-methyl-1,4-dioxane-2,3-dione
CID 10329318
4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
CID 175599646
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one
CID 20524686
(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
CID 134855366
3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione
CID 57140544
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 15089685
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
CID 15089684
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
7,10-dioxatricyclo[10.2.2.22,5]octadeca-1(15),2(18),3,5(17),12(16),13-hexaene-6,11-dione
CID 67910781
4-methyl-1,3-dioxolan-2-one;phthalic acid
CID 160550457
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 66700297

Frequently Asked Questions

What is the IUPAC name of azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The IUPAC name of azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione (CID 172781607) is azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione.
What is the SMILES notation for azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The canonical SMILES for azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione is CC1COC(=O)c2ccc(cc2)C(=O)O1.N.
What is the InChIKey of azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The InChIKey is OIIRFCCNEYFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.H3N/c1-7-6-14-10(12)8-2-4-9(5-3-8)11(13)15-7;/h2-5,7H,6H2,1H3;1H3.
What are the key properties of azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione has a molecular weight of 223.23 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione is sourced from PubChem (CID 172781607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).