3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene

C13H13N3 — CID 70165942

IUPAC3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene
SMILESCc1cccc(-n2[nH]c3ccc(cc3)[nH]2)c1
InChIInChI=1S/C13H13N3/c1-10-3-2-4-13(9-10)16-14-11-5-6-12(15-16)8-7-11/h2-9,14-15H,1H3
InChIKeyVFVWFVLCHHMKKD-UHFFFAOYSA-N
MW211.27 g/mol
LogP3.16
Rot. Bonds1

About 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene

3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene (PubChem CID 70165942) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene.

Molecular Properties

Compound Name3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene
PubChem CID70165942
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene
SMILESCc1cccc(-n2[nH]c3ccc(cc3)[nH]2)c1
InChIInChI=1S/C13H13N3/c1-10-3-2-4-13(9-10)16-14-11-5-6-12(15-16)8-7-11/h2-9,14-15H,1H3
InChIKeyVFVWFVLCHHMKKD-UHFFFAOYSA-N
XLogP3.16
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene?
The IUPAC name of 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene (CID 70165942) is 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene.
What is the SMILES notation for 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene?
The canonical SMILES for 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene is Cc1cccc(-n2[nH]c3ccc(cc3)[nH]2)c1.
What is the InChIKey of 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene?
The InChIKey is VFVWFVLCHHMKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-10-3-2-4-13(9-10)16-14-11-5-6-12(15-16)8-7-11/h2-9,14-15H,1H3.
What are the key properties of 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene?
3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene has a molecular weight of 211.27 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene is sourced from PubChem (CID 70165942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).