9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione

C15H13NO4 — CID 3156655

IUPAC9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3c4c(cc1c32)OCO4
InChIInChI=1S/C15H13NO4/c1-7-5-15(2,3)16-11-8(7)4-9-13(20-6-19-9)10(11)12(17)14(16)18/h4-5H,6H2,1-3H3
InChIKeyPGWCCJVOSXQDPC-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.14
Rot. Bonds

About 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione

9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione (PubChem CID 3156655) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione.

Molecular Properties

Compound Name9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione
PubChem CID3156655
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3c4c(cc1c32)OCO4
InChIInChI=1S/C15H13NO4/c1-7-5-15(2,3)16-11-8(7)4-9-13(20-6-19-9)10(11)12(17)14(16)18/h4-5H,6H2,1-3H3
InChIKeyPGWCCJVOSXQDPC-UHFFFAOYSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione?
The IUPAC name of 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione (CID 3156655) is 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione.
What is the SMILES notation for 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione?
The canonical SMILES for 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione is CC1=CC(C)(C)N2C(=O)C(=O)c3c4c(cc1c32)OCO4.
What is the InChIKey of 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione?
The InChIKey is PGWCCJVOSXQDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-7-5-15(2,3)16-11-8(7)4-9-13(20-6-19-9)10(11)12(17)14(16)18/h4-5H,6H2,1-3H3.
What are the key properties of 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione?
9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione has a molecular weight of 271.27 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione is sourced from PubChem (CID 3156655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).