4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid

C14H12N4O2 — CID 4737056

IUPAC4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
SMILESCC1(C)C2CCC1(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)
InChIKeyKXVFUUFIXANWSE-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.46
Rot. Bonds1

About 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid

4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid (PubChem CID 4737056) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
PubChem CID4737056
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
SMILESCC1(C)C2CCC1(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)
InChIKeyKXVFUUFIXANWSE-UHFFFAOYSA-N
XLogP1.46
TPSA110.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The IUPAC name of 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid (CID 4737056) is 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The canonical SMILES for 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid is CC1(C)C2CCC1(C(=O)O)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The InChIKey is KXVFUUFIXANWSE-UHFFFAOYSA-N. 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).
What are the key properties of 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 4737056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).