2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C13H14N2O2 — CID 91545564

IUPAC2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCCC1Cn2c(=O)cc(C)c3ccc(=O)n1c32
InChIInChI=1S/C13H14N2O2/c1-3-9-7-14-12(17)6-8(2)10-4-5-11(16)15(9)13(10)14/h4-6,9H,3,7H2,1-2H3
InChIKeyXDIVVRDWVXJXDO-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.44
Rot. Bonds1

About 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 91545564) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID91545564
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCCC1Cn2c(=O)cc(C)c3ccc(=O)n1c32
InChIInChI=1S/C13H14N2O2/c1-3-9-7-14-12(17)6-8(2)10-4-5-11(16)15(9)13(10)14/h4-6,9H,3,7H2,1-2H3
InChIKeyXDIVVRDWVXJXDO-UHFFFAOYSA-N
XLogP1.44
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 91545564) is 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is CCC1Cn2c(=O)cc(C)c3ccc(=O)n1c32.
What is the InChIKey of 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is XDIVVRDWVXJXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-9-7-14-12(17)6-8(2)10-4-5-11(16)15(9)13(10)14/h4-6,9H,3,7H2,1-2H3.
What are the key properties of 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 230.27 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 91545564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).