3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

C14H13Cl2N3 — CID 110538902

IUPAC3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESClc1ccc(-c2n[nH]c3c2N2CCC3CC2)cc1Cl
InChIInChI=1S/C14H13Cl2N3/c15-10-2-1-9(7-11(10)16)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyDOWYNRSZHJGOIF-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.08
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (PubChem CID 110538902) has the molecular formula C14H13Cl2N3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
PubChem CID110538902
Molecular FormulaC14H13Cl2N3
Molecular Weight294.19 g/mol
Exact Mass293.05
IUPAC Name3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESClc1ccc(-c2n[nH]c3c2N2CCC3CC2)cc1Cl
InChIInChI=1S/C14H13Cl2N3/c15-10-2-1-9(7-11(10)16)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyDOWYNRSZHJGOIF-UHFFFAOYSA-N
XLogP4.08
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (CID 110538902) is 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is Clc1ccc(-c2n[nH]c3c2N2CCC3CC2)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The InChIKey is DOWYNRSZHJGOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3/c15-10-2-1-9(7-11(10)16)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8H,3-6H2,(H,17,18).
What are the key properties of 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene has a molecular weight of 294.19 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 110538902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).