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

C15H14N4O2 — CID 6544008

IUPAC(1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
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)/t14-,15-/m0/s1
InChIKeyJXHJMPFFKUCDFI-GJZGRUSLSA-N
MW282.30 g/mol
LogP1.63
Rot. Bonds1

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

(1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid (PubChem CID 6544008) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
PubChem CID6544008
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name(1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
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)/t14-,15-/m0/s1
InChIKeyJXHJMPFFKUCDFI-GJZGRUSLSA-N
XLogP1.63
TPSA110.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid with MolForge

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Related Compounds

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CID 4737056
CID 6948390
CID 6948390
CID 6948391
CID 6948391
CID 7109694
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CID 7109696
CID 7109696
CID 7109697
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CID 18827357

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The IUPAC name of (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid (CID 6544008) is (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid.
What is the SMILES notation for (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The canonical SMILES for (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid 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,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The InChIKey is JXHJMPFFKUCDFI-GJZGRUSLSA-N. 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)/t14-,15-/m0/s1.
What are the key properties of (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
(1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 6544008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).