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

C14H11N4O2- — CID 7109696

IUPAC(1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C14H12N4O2/c1-13(2)7-3-4-14(13,12(19)20)11-10(7)17-8(5-15)9(6-16)18-11/h7H,3-4H2,1-2H3,(H,19,20)/p-1/t7-,14+/m1/s1
InChIKeyKXVFUUFIXANWSE-UOWDBTKRSA-M
MW267.27 g/mol
LogP0.12
Rot. Bonds1

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

(1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (PubChem CID 7109696) has the molecular formula C14H11N4O2- and a molecular weight of 267.27 g/mol. Its IUPAC name is (1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Name(1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
PubChem CID7109696
Molecular FormulaC14H11N4O2-
Molecular Weight267.27 g/mol
Exact Mass267.09
IUPAC Name(1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C14H12N4O2/c1-13(2)7-3-4-14(13,12(19)20)11-10(7)17-8(5-15)9(6-16)18-11/h7H,3-4H2,1-2H3,(H,19,20)/p-1/t7-,14+/m1/s1
InChIKeyKXVFUUFIXANWSE-UOWDBTKRSA-M
XLogP0.12
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.12
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-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The IUPAC name of (1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (CID 7109696) is (1S,8S)-4,5-dicyano-11,11-dimethyl-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-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The canonical SMILES for (1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is CC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])c1nc(C#N)c(C#N)nc12.
What is the InChIKey of (1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The InChIKey is KXVFUUFIXANWSE-UOWDBTKRSA-M. The full InChI is InChI=1S/C14H12N4O2/c1-13(2)7-3-4-14(13,12(19)20)11-10(7)17-8(5-15)9(6-16)18-11/h7H,3-4H2,1-2H3,(H,19,20)/p-1/t7-,14+/m1/s1.
What are the key properties of (1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
(1S,8S)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 0.12, 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-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 7109696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).