9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile

C15H13N3 — CID 69063025

IUPAC9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile
SMILESN#Cc1nn(Cc2ccccc2)c2c1CC1CC21
InChIInChI=1S/C15H13N3/c16-8-14-13-7-11-6-12(11)15(13)18(17-14)9-10-4-2-1-3-5-10/h1-5,11-12H,6-7,9H2
InChIKeyOLLPSAAKXHXTMI-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.46
Rot. Bonds2

About 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile

9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile (PubChem CID 69063025) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile.

Molecular Properties

Compound Name9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile
PubChem CID69063025
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile
SMILESN#Cc1nn(Cc2ccccc2)c2c1CC1CC21
InChIInChI=1S/C15H13N3/c16-8-14-13-7-11-6-12(11)15(13)18(17-14)9-10-4-2-1-3-5-10/h1-5,11-12H,6-7,9H2
InChIKeyOLLPSAAKXHXTMI-UHFFFAOYSA-N
XLogP2.46
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
The IUPAC name of 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile (CID 69063025) is 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile.
What is the SMILES notation for 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
The canonical SMILES for 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile is N#Cc1nn(Cc2ccccc2)c2c1CC1CC21.
What is the InChIKey of 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
The InChIKey is OLLPSAAKXHXTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3/c16-8-14-13-7-11-6-12(11)15(13)18(17-14)9-10-4-2-1-3-5-10/h1-5,11-12H,6-7,9H2.
What are the key properties of 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile is sourced from PubChem (CID 69063025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).