(4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile

C13H17N3 — CID 91286665

IUPAC(4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C(C)(C)C)N=C(C)C(C#N)[C@H]1C
InChIInChI=1S/C13H17N3/c1-8-10(7-14)9(2)16-12(11(8)15-6)13(3,4)5/h8,10H,1-5H3/t8-,10?/m1/s1
InChIKeyOVWVTXWMEBIEKS-HNHGDDPOSA-N
MW215.30 g/mol
LogP3.41
Rot. Bonds

About (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile

(4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 91286665) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile
PubChem CID91286665
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C(C)(C)C)N=C(C)C(C#N)[C@H]1C
InChIInChI=1S/C13H17N3/c1-8-10(7-14)9(2)16-12(11(8)15-6)13(3,4)5/h8,10H,1-5H3/t8-,10?/m1/s1
InChIKeyOVWVTXWMEBIEKS-HNHGDDPOSA-N
XLogP3.41
TPSA40.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile (CID 91286665) is (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C(C)(C)C)N=C(C)C(C#N)[C@H]1C.
What is the InChIKey of (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is OVWVTXWMEBIEKS-HNHGDDPOSA-N. The full InChI is InChI=1S/C13H17N3/c1-8-10(7-14)9(2)16-12(11(8)15-6)13(3,4)5/h8,10H,1-5H3/t8-,10?/m1/s1.
What are the key properties of (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
(4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-tert-butyl-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 91286665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).