4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C16H17N3O2 — CID 598078

IUPAC4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=C1C2CCC1n1c(=O)n(C)c(=O)n12)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-10(11-6-4-3-5-7-11)14-12-8-9-13(14)19-16(21)17(2)15(20)18(12)19/h3-7,12-13H,8-9H2,1-2H3
InChIKeyKEKRSVINADXXHK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.71
Rot. Bonds1

About 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 598078) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID598078
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=C1C2CCC1n1c(=O)n(C)c(=O)n12)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-10(11-6-4-3-5-7-11)14-12-8-9-13(14)19-16(21)17(2)15(20)18(12)19/h3-7,12-13H,8-9H2,1-2H3
InChIKeyKEKRSVINADXXHK-UHFFFAOYSA-N
XLogP1.71
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 598078) is 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CC(=C1C2CCC1n1c(=O)n(C)c(=O)n12)c1ccccc1.
What is the InChIKey of 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KEKRSVINADXXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10(11-6-4-3-5-7-11)14-12-8-9-13(14)19-16(21)17(2)15(20)18(12)19/h3-7,12-13H,8-9H2,1-2H3.
What are the key properties of 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 283.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-(1-phenylethylidene)-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 598078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).