2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile

C14H10N4 — CID 13046708

IUPAC2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile
SMILESN#CCc1cc(CC#N)c(CC#N)cc1CC#N
InChIInChI=1S/C14H10N4/c15-5-1-11-9-13(3-7-17)14(4-8-18)10-12(11)2-6-16/h9-10H,1-4H2
InChIKeyAVSBFLCZMKZGKY-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.95
Rot. Bonds4

About 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile

2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile (PubChem CID 13046708) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile
PubChem CID13046708
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile
SMILESN#CCc1cc(CC#N)c(CC#N)cc1CC#N
InChIInChI=1S/C14H10N4/c15-5-1-11-9-13(3-7-17)14(4-8-18)10-12(11)2-6-16/h9-10H,1-4H2
InChIKeyAVSBFLCZMKZGKY-UHFFFAOYSA-N
XLogP1.95
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile (CID 13046708) is 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile is N#CCc1cc(CC#N)c(CC#N)cc1CC#N.
What is the InChIKey of 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile?
The InChIKey is AVSBFLCZMKZGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c15-5-1-11-9-13(3-7-17)14(4-8-18)10-12(11)2-6-16/h9-10H,1-4H2.
What are the key properties of 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile?
2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile has a molecular weight of 234.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile is sourced from PubChem (CID 13046708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).