bis(4-cyanophenyl) pyridine-2,6-dicarboxylate

C21H11N3O4 — CID 1150999

IUPACbis(4-cyanophenyl) pyridine-2,6-dicarboxylate
SMILESN#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H11N3O4/c22-12-14-4-8-16(9-5-14)27-20(25)18-2-1-3-19(24-18)21(26)28-17-10-6-15(13-23)7-11-17/h1-11H
InChIKeyCCFXNRKPUROIKE-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.26
Rot. Bonds4

About bis(4-cyanophenyl) pyridine-2,6-dicarboxylate

bis(4-cyanophenyl) pyridine-2,6-dicarboxylate (PubChem CID 1150999) has the molecular formula C21H11N3O4 and a molecular weight of 369.34 g/mol. Its IUPAC name is bis(4-cyanophenyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(4-cyanophenyl) pyridine-2,6-dicarboxylate
PubChem CID1150999
Molecular FormulaC21H11N3O4
Molecular Weight369.34 g/mol
Exact Mass369.07
IUPAC Namebis(4-cyanophenyl) pyridine-2,6-dicarboxylate
SMILESN#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H11N3O4/c22-12-14-4-8-16(9-5-14)27-20(25)18-2-1-3-19(24-18)21(26)28-17-10-6-15(13-23)7-11-17/h1-11H
InChIKeyCCFXNRKPUROIKE-UHFFFAOYSA-N
XLogP3.26
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 6-methylpyridine-2-carboxylate
CID 31704187
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
(3-cyanophenyl) quinoline-2-carboxylate
CID 18080065
2-N-(4-cyanophenyl)-6-N-(4-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100968
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236

Frequently Asked Questions

What is the IUPAC name of bis(4-cyanophenyl) pyridine-2,6-dicarboxylate?
The IUPAC name of bis(4-cyanophenyl) pyridine-2,6-dicarboxylate (CID 1150999) is bis(4-cyanophenyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis(4-cyanophenyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for bis(4-cyanophenyl) pyridine-2,6-dicarboxylate is N#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of bis(4-cyanophenyl) pyridine-2,6-dicarboxylate?
The InChIKey is CCFXNRKPUROIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O4/c22-12-14-4-8-16(9-5-14)27-20(25)18-2-1-3-19(24-18)21(26)28-17-10-6-15(13-23)7-11-17/h1-11H.
What are the key properties of bis(4-cyanophenyl) pyridine-2,6-dicarboxylate?
bis(4-cyanophenyl) pyridine-2,6-dicarboxylate has a molecular weight of 369.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyanophenyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 1150999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).