6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile

C11H10ClN3 — CID 88555428

IUPAC6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile
SMILESN#Cc1nnc(Cl)c2c1C1CCC2CC1
InChIInChI=1S/C11H10ClN3/c12-11-10-7-3-1-6(2-4-7)9(10)8(5-13)14-15-11/h6-7H,1-4H2
InChIKeyJOWFNKHYTSROFK-UHFFFAOYSA-N
MW219.67 g/mol
LogP2.76
Rot. Bonds

About 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile

6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile (PubChem CID 88555428) has the molecular formula C11H10ClN3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile
PubChem CID88555428
Molecular FormulaC11H10ClN3
Molecular Weight219.67 g/mol
Exact Mass219.06
IUPAC Name6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile
SMILESN#Cc1nnc(Cl)c2c1C1CCC2CC1
InChIInChI=1S/C11H10ClN3/c12-11-10-7-3-1-6(2-4-7)9(10)8(5-13)14-15-11/h6-7H,1-4H2
InChIKeyJOWFNKHYTSROFK-UHFFFAOYSA-N
XLogP2.76
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile?
The IUPAC name of 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile (CID 88555428) is 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile?
The canonical SMILES for 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile is N#Cc1nnc(Cl)c2c1C1CCC2CC1.
What is the InChIKey of 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile?
The InChIKey is JOWFNKHYTSROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3/c12-11-10-7-3-1-6(2-4-7)9(10)8(5-13)14-15-11/h6-7H,1-4H2.
What are the key properties of 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile?
6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile has a molecular weight of 219.67 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-3-carbonitrile is sourced from PubChem (CID 88555428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).