2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile

C17H16N2 — CID 175548476

IUPAC2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile
SMILESC=CCc1cc(C#N)c(CC=C)c(C#N)c1CC=C
InChIInChI=1S/C17H16N2/c1-4-7-13-10-14(11-18)16(9-6-3)17(12-19)15(13)8-5-2/h4-6,10H,1-3,7-9H2
InChIKeyXCNRHXOMNVLRMQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.62
Rot. Bonds6

About 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile

2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile (PubChem CID 175548476) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile
PubChem CID175548476
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile
SMILESC=CCc1cc(C#N)c(CC=C)c(C#N)c1CC=C
InChIInChI=1S/C17H16N2/c1-4-7-13-10-14(11-18)16(9-6-3)17(12-19)15(13)8-5-2/h4-6,10H,1-3,7-9H2
InChIKeyXCNRHXOMNVLRMQ-UHFFFAOYSA-N
XLogP3.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile
CID 90016422
2-prop-2-enylbenzene-1,3,5-tricarbonitrile
CID 91802152
2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile
CID 90136135
2,6-bis(prop-2-enyl)benzonitrile
CID 67300787
4-prop-2-enylfuran-3-carbonitrile
CID 175739682
10-prop-2-enylanthracene-9-carbonitrile
CID 13497522
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
2-(2-cyanophenyl)-3-prop-2-enylbenzonitrile
CID 66879284
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770
N-[[2,4,6-tris(prop-2-enyl)phenyl]methyl]hydroxylamine
CID 88829456
2,3,9,10-tetrakis(prop-2-enyl)pentacene
CID 173239709
2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
CID 11492737

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile (CID 175548476) is 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile is C=CCc1cc(C#N)c(CC=C)c(C#N)c1CC=C.
What is the InChIKey of 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile?
The InChIKey is XCNRHXOMNVLRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-4-7-13-10-14(11-18)16(9-6-3)17(12-19)15(13)8-5-2/h4-6,10H,1-3,7-9H2.
What are the key properties of 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile?
2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 175548476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).