2-octylbenzotriazole-5,6-dicarbonitrile

C16H19N5 — CID 118274780

IUPAC2-octylbenzotriazole-5,6-dicarbonitrile
SMILESCCCCCCCCn1nc2cc(C#N)c(C#N)cc2n1
InChIInChI=1S/C16H19N5/c1-2-3-4-5-6-7-8-21-19-15-9-13(11-17)14(12-18)10-16(15)20-21/h9-10H,2-8H2,1H3
InChIKeyUTFUKVFWWQKKOX-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.54
Rot. Bonds7

About 2-octylbenzotriazole-5,6-dicarbonitrile

2-octylbenzotriazole-5,6-dicarbonitrile (PubChem CID 118274780) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-octylbenzotriazole-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-octylbenzotriazole-5,6-dicarbonitrile
PubChem CID118274780
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name2-octylbenzotriazole-5,6-dicarbonitrile
SMILESCCCCCCCCn1nc2cc(C#N)c(C#N)cc2n1
InChIInChI=1S/C16H19N5/c1-2-3-4-5-6-7-8-21-19-15-9-13(11-17)14(12-18)10-16(15)20-21/h9-10H,2-8H2,1H3
InChIKeyUTFUKVFWWQKKOX-UHFFFAOYSA-N
XLogP3.54
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octylbenzotriazole-5,6-dicarbonitrile?
The IUPAC name of 2-octylbenzotriazole-5,6-dicarbonitrile (CID 118274780) is 2-octylbenzotriazole-5,6-dicarbonitrile.
What is the SMILES notation for 2-octylbenzotriazole-5,6-dicarbonitrile?
The canonical SMILES for 2-octylbenzotriazole-5,6-dicarbonitrile is CCCCCCCCn1nc2cc(C#N)c(C#N)cc2n1.
What is the InChIKey of 2-octylbenzotriazole-5,6-dicarbonitrile?
The InChIKey is UTFUKVFWWQKKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-3-4-5-6-7-8-21-19-15-9-13(11-17)14(12-18)10-16(15)20-21/h9-10H,2-8H2,1H3.
What are the key properties of 2-octylbenzotriazole-5,6-dicarbonitrile?
2-octylbenzotriazole-5,6-dicarbonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylbenzotriazole-5,6-dicarbonitrile is sourced from PubChem (CID 118274780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).