acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene

C8H8N4 — CID 70164826

IUPACacetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene
SMILESCC#N.c1ccc2c(c1)n1[nH]n21
InChIInChI=1S/C6H5N3.C2H3N/c1-2-4-6-5(3-1)8-7-9(6)8;1-2-3/h1-4,7H;1H3
InChIKeyWWGYVZWCZZTUDU-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.49
Rot. Bonds

About acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene

acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene (PubChem CID 70164826) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene.

Molecular Properties

Compound Nameacetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene
PubChem CID70164826
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Nameacetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene
SMILESCC#N.c1ccc2c(c1)n1[nH]n21
InChIInChI=1S/C6H5N3.C2H3N/c1-2-4-6-5(3-1)8-7-9(6)8;1-2-3/h1-4,7H;1H3
InChIKeyWWGYVZWCZZTUDU-UHFFFAOYSA-N
XLogP1.49
TPSA48.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene?
The IUPAC name of acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene (CID 70164826) is acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene.
What is the SMILES notation for acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene?
The canonical SMILES for acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene is CC#N.c1ccc2c(c1)n1[nH]n21.
What is the InChIKey of acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene?
The InChIKey is WWGYVZWCZZTUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.C2H3N/c1-2-4-6-5(3-1)8-7-9(6)8;1-2-3/h1-4,7H;1H3.
What are the key properties of acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene?
acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene has a molecular weight of 160.18 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene is sourced from PubChem (CID 70164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).