4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile

C14H6N4 — CID 168823207

IUPAC4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccn2)c(C#N)cc1C#N
InChIInChI=1S/C14H6N4/c1-17-14-7-12(13-4-2-3-5-18-13)10(8-15)6-11(14)9-16/h2-7H
InChIKeyPABZKKSNPXLKBZ-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.04
Rot. Bonds1

About 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile

4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile (PubChem CID 168823207) has the molecular formula C14H6N4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile
PubChem CID168823207
Molecular FormulaC14H6N4
Molecular Weight230.23 g/mol
Exact Mass230.06
IUPAC Name4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccn2)c(C#N)cc1C#N
InChIInChI=1S/C14H6N4/c1-17-14-7-12(13-4-2-3-5-18-13)10(8-15)6-11(14)9-16/h2-7H
InChIKeyPABZKKSNPXLKBZ-UHFFFAOYSA-N
XLogP3.04
TPSA64.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.04
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

2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
CID 123608803
6-methyl-4-pyridin-2-ylpyridine-3-carbonitrile
CID 82112135
2-(5-fluoro-4-isocyano-2-methylphenyl)pyridine
CID 153319439
2-(6-isocyanodibenzoselenophen-4-yl)pyridine
CID 154616215
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile
CID 153458243
2-isocyano-4-(5-phenyl-2-pyridinyl)benzonitrile
CID 168821775
2-(3-pyridin-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 126496742
8-methyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 170251109
2-(4-isocyano-5,5-dimethylbenzo[b][1]benzosilol-6-yl)pyridine
CID 154616018
11,16-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,17-tetracarbonitrile
CID 123303930
2-(6-fluoro-7-isocyanodibenzofuran-4-yl)pyridine
CID 154616033
3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile
CID 168821689

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile (CID 168823207) is 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(-c2ccccn2)c(C#N)cc1C#N.
What is the InChIKey of 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile?
The InChIKey is PABZKKSNPXLKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4/c1-17-14-7-12(13-4-2-3-5-18-13)10(8-15)6-11(14)9-16/h2-7H.
What are the key properties of 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile?
4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile has a molecular weight of 230.23 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 168823207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).