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

C15H12ClN3 — CID 91595041

IUPAC(4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccccc2Cl)N=C(C)C(C#N)[C@H]1C
InChIInChI=1S/C15H12ClN3/c1-9-12(8-17)10(2)19-15(14(9)18-3)11-6-4-5-7-13(11)16/h4-7,9,12H,1-2H3/t9-,12?/m1/s1
InChIKeyBIRAECJUUANONS-PKEIRNPWSA-N
MW269.74 g/mol
LogP4.18
Rot. Bonds1

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

(4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 91595041) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile
PubChem CID91595041
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name(4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccccc2Cl)N=C(C)C(C#N)[C@H]1C
InChIInChI=1S/C15H12ClN3/c1-9-12(8-17)10(2)19-15(14(9)18-3)11-6-4-5-7-13(11)16/h4-7,9,12H,1-2H3/t9-,12?/m1/s1
InChIKeyBIRAECJUUANONS-PKEIRNPWSA-N
XLogP4.18
TPSA40.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 54.18
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-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile (CID 91595041) is (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(c2ccccc2Cl)N=C(C)C(C#N)[C@H]1C.
What is the InChIKey of (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is BIRAECJUUANONS-PKEIRNPWSA-N. The full InChI is InChI=1S/C15H12ClN3/c1-9-12(8-17)10(2)19-15(14(9)18-3)11-6-4-5-7-13(11)16/h4-7,9,12H,1-2H3/t9-,12?/m1/s1.
What are the key properties of (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile?
(4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 269.74 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 91595041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).