3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C13H12N2O2 — CID 11229916

IUPAC3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESCC(=O)c1cn2c3c(cccc13)C(=O)NCC2
InChIInChI=1S/C13H12N2O2/c1-8(16)11-7-15-6-5-14-13(17)10-4-2-3-9(11)12(10)15/h2-4,7H,5-6H2,1H3,(H,14,17)
InChIKeyGHEPVJKPFAWXBC-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.59
Rot. Bonds1

About 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 11229916) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID11229916
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESCC(=O)c1cn2c3c(cccc13)C(=O)NCC2
InChIInChI=1S/C13H12N2O2/c1-8(16)11-7-15-6-5-14-13(17)10-4-2-3-9(11)12(10)15/h2-4,7H,5-6H2,1H3,(H,14,17)
InChIKeyGHEPVJKPFAWXBC-UHFFFAOYSA-N
XLogP1.59
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 11229916) is 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is CC(=O)c1cn2c3c(cccc13)C(=O)NCC2.
What is the InChIKey of 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is GHEPVJKPFAWXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-8(16)11-7-15-6-5-14-13(17)10-4-2-3-9(11)12(10)15/h2-4,7H,5-6H2,1H3,(H,14,17).
What are the key properties of 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 228.25 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 11229916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).