5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile

C13H15N3 — CID 140627573

IUPAC5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(C(C)C)nc1C(C)C
InChIInChI=1S/C13H15N3/c1-8(2)12-10(7-14)6-11(15-5)13(16-12)9(3)4/h6,8-9H,1-4H3
InChIKeyTWAUDFNABGQRQQ-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.75
Rot. Bonds2

About 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile

5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile (PubChem CID 140627573) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile
PubChem CID140627573
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(C(C)C)nc1C(C)C
InChIInChI=1S/C13H15N3/c1-8(2)12-10(7-14)6-11(15-5)13(16-12)9(3)4/h6,8-9H,1-4H3
InChIKeyTWAUDFNABGQRQQ-UHFFFAOYSA-N
XLogP3.75
TPSA41.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,7-difluoro-2-propan-2-ylquinoline-3-carbonitrile
CID 142184146
6-amino-2-tert-butyl-5-isocyanopyridine-3-carbonitrile
CID 59848748
2-propan-2-ylpyridine-3,5-dicarbonitrile
CID 10261540
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
2-hydrazinyl-5-methyl-6-propan-2-ylpyridine-3-carbonitrile
CID 62251934
4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
CID 140701563
5-bromo-2-isocyanobenzonitrile
CID 84674771
8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile
CID 158905195
7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile
CID 159802250
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile (CID 140627573) is 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile is [C-]#[N+]c1cc(C#N)c(C(C)C)nc1C(C)C.
What is the InChIKey of 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile?
The InChIKey is TWAUDFNABGQRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-8(2)12-10(7-14)6-11(15-5)13(16-12)9(3)4/h6,8-9H,1-4H3.
What are the key properties of 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile?
5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 140627573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).