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

C15H13N4O2- — CID 6948391

IUPAC(1S,8S)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C15H14N4O2/c1-13(2)14(3)4-5-15(13,12(20)21)11-10(14)18-8(6-16)9(7-17)19-11/h4-5H2,1-3H3,(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyJXHJMPFFKUCDFI-CABCVRRESA-M
MW281.30 g/mol
LogP0.30
Rot. Bonds1

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

(1S,8S)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (PubChem CID 6948391) has the molecular formula C15H13N4O2- and a molecular weight of 281.30 g/mol. Its IUPAC name is (1S,8S)-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 Name(1S,8S)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
PubChem CID6948391
Molecular FormulaC15H13N4O2-
Molecular Weight281.30 g/mol
Exact Mass281.10
IUPAC Name(1S,8S)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C15H14N4O2/c1-13(2)14(3)4-5-15(13,12(20)21)11-10(14)18-8(6-16)9(7-17)19-11/h4-5H2,1-3H3,(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyJXHJMPFFKUCDFI-CABCVRRESA-M
XLogP0.30
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-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 (1S,8S)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (CID 6948391) is (1S,8S)-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 (1S,8S)-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 (1S,8S)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])c1nc(C#N)c(C#N)nc12.
What is the InChIKey of (1S,8S)-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 JXHJMPFFKUCDFI-CABCVRRESA-M. The full InChI is InChI=1S/C15H14N4O2/c1-13(2)14(3)4-5-15(13,12(20)21)11-10(14)18-8(6-16)9(7-17)19-11/h4-5H2,1-3H3,(H,20,21)/p-1/t14-,15+/m1/s1.
What are the key properties of (1S,8S)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
(1S,8S)-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 281.30 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-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 6948391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).