(E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile

C16H10Cl2N4 — CID 54576954

IUPAC(E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)n2nnc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H10Cl2N4/c1-10-2-4-11(5-3-10)6-12(9-19)22-16-8-14(18)13(17)7-15(16)20-21-22/h2-8H,1H3/b12-6+
InChIKeyJOPYVSXRLPNJJW-WUXMJOGZSA-N
MW329.19 g/mol
LogP4.57
Rot. Bonds2

About (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile

(E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 54576954) has the molecular formula C16H10Cl2N4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID54576954
Molecular FormulaC16H10Cl2N4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)n2nnc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H10Cl2N4/c1-10-2-4-11(5-3-10)6-12(9-19)22-16-8-14(18)13(17)7-15(16)20-21-22/h2-8H,1H3/b12-6+
InChIKeyJOPYVSXRLPNJJW-WUXMJOGZSA-N
XLogP4.57
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile (CID 54576954) is (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)n2nnc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is JOPYVSXRLPNJJW-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H10Cl2N4/c1-10-2-4-11(5-3-10)6-12(9-19)22-16-8-14(18)13(17)7-15(16)20-21-22/h2-8H,1H3/b12-6+.
What are the key properties of (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile?
(E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 329.19 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 54576954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).