methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate

C16H16N4O2 — CID 18827357

IUPACmethyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C16H16N4O2/c1-14(2)15(3)5-6-16(14,13(21)22-4)12-11(15)19-9(7-17)10(8-18)20-12/h5-6H2,1-4H3
InChIKeyHBNHIPYHJAGRQI-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.72
Rot. Bonds1

About methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate

methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (PubChem CID 18827357) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
PubChem CID18827357
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Namemethyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C16H16N4O2/c1-14(2)15(3)5-6-16(14,13(21)22-4)12-11(15)19-9(7-17)10(8-18)20-12/h5-6H2,1-4H3
InChIKeyHBNHIPYHJAGRQI-UHFFFAOYSA-N
XLogP1.72
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The IUPAC name of methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (CID 18827357) is methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is COC(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C.
What is the InChIKey of methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The InChIKey is HBNHIPYHJAGRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-14(2)15(3)5-6-16(14,13(21)22-4)12-11(15)19-9(7-17)10(8-18)20-12/h5-6H2,1-4H3.
What are the key properties of methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 18827357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).