(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile

C14H16N4 — CID 126613436

IUPAC(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
SMILESCCCCC/C=C(/C#N)n1nnc2ccccc21
InChIInChI=1S/C14H16N4/c1-2-3-4-5-8-12(11-15)18-14-10-7-6-9-13(14)16-17-18/h6-10H,2-5H2,1H3/b12-8-
InChIKeyPKOXOKHQTGCVJS-WQLSENKSSA-N
MW240.31 g/mol
LogP3.38
Rot. Bonds5

About (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile

(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile (PubChem CID 126613436) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
PubChem CID126613436
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
SMILESCCCCC/C=C(/C#N)n1nnc2ccccc21
InChIInChI=1S/C14H16N4/c1-2-3-4-5-8-12(11-15)18-14-10-7-6-9-13(14)16-17-18/h6-10H,2-5H2,1H3/b12-8-
InChIKeyPKOXOKHQTGCVJS-WQLSENKSSA-N
XLogP3.38
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(benzotriazol-1-yl)hex-1-enyl]-N-phenylaniline
CID 6518439
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587
(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile
CID 6475344
1-(benzotriazol-1-yl)-N-hexadecylethanimine
CID 175138278
1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole
CID 3694394
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile
CID 6477931
N-butylbenzotriazole-1-carbothioamide
CID 26793399
N-butyl-N-methylbenzotriazole-1-carbothioamide
CID 11507058
1-tridecylbenzotriazole
CID 21059042
lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole
CID 23691160

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile?
The IUPAC name of (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile (CID 126613436) is (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile?
The canonical SMILES for (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile is CCCCC/C=C(/C#N)n1nnc2ccccc21.
What is the InChIKey of (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile?
The InChIKey is PKOXOKHQTGCVJS-WQLSENKSSA-N. The full InChI is InChI=1S/C14H16N4/c1-2-3-4-5-8-12(11-15)18-14-10-7-6-9-13(14)16-17-18/h6-10H,2-5H2,1H3/b12-8-.
What are the key properties of (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile?
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile has a molecular weight of 240.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzotriazol-1-yl)oct-2-enenitrile is sourced from PubChem (CID 126613436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).