5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile

C17H8N4 — CID 58299044

IUPAC5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Cc2cc(C#N)cc(C#N)c2)c1
InChIInChI=1S/C17H8N4/c1-21-17-7-13(5-16(8-17)11-20)2-12-3-14(9-18)6-15(4-12)10-19/h3-8H,2H2
InChIKeyMWOILZXFHDXXAA-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.44
Rot. Bonds2

About 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile

5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile (PubChem CID 58299044) has the molecular formula C17H8N4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
PubChem CID58299044
Molecular FormulaC17H8N4
Molecular Weight268.28 g/mol
Exact Mass268.07
IUPAC Name5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Cc2cc(C#N)cc(C#N)c2)c1
InChIInChI=1S/C17H8N4/c1-21-17-7-13(5-16(8-17)11-20)2-12-3-14(9-18)6-15(4-12)10-19/h3-8H,2H2
InChIKeyMWOILZXFHDXXAA-UHFFFAOYSA-N
XLogP3.44
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
CID 158152650
3-(bromomethyl)-5-isocyanobenzonitrile
CID 58369533
3-isocyano-5-methylbenzonitrile
CID 58369567
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 176589195
3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile
CID 153484338
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
ethane;3-isocyanobenzonitrile
CID 91199216
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774
3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile
CID 58785147
2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile
CID 159413043
5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
CID 123830283
3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
CID 166038644

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile (CID 58299044) is 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(Cc2cc(C#N)cc(C#N)c2)c1.
What is the InChIKey of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile?
The InChIKey is MWOILZXFHDXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N4/c1-21-17-7-13(5-16(8-17)11-20)2-12-3-14(9-18)6-15(4-12)10-19/h3-8H,2H2.
What are the key properties of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile?
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 58299044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).