3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C14H16ClN3 — CID 13483223

IUPAC3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESClc1ccccc1C1NN=C2C3CCN(CC3)C21
InChIInChI=1S/C14H16ClN3/c15-11-4-2-1-3-10(11)13-14-12(16-17-13)9-5-7-18(14)8-6-9/h1-4,9,13-14,17H,5-8H2
InChIKeyMQMJBKOHKHYPPR-UHFFFAOYSA-N
MW261.76 g/mol
LogP2.43
Rot. Bonds1

About 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 13483223) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID13483223
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESClc1ccccc1C1NN=C2C3CCN(CC3)C21
InChIInChI=1S/C14H16ClN3/c15-11-4-2-1-3-10(11)13-14-12(16-17-13)9-5-7-18(14)8-6-9/h1-4,9,13-14,17H,5-8H2
InChIKeyMQMJBKOHKHYPPR-UHFFFAOYSA-N
XLogP2.43
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 13483223) is 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is Clc1ccccc1C1NN=C2C3CCN(CC3)C21.
What is the InChIKey of 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is MQMJBKOHKHYPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c15-11-4-2-1-3-10(11)13-14-12(16-17-13)9-5-7-18(14)8-6-9/h1-4,9,13-14,17H,5-8H2.
What are the key properties of 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 261.76 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 13483223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).