3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile

C15H12N2O2 — CID 58636852

IUPAC3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ncc(C=O)c(C)c1Oc1cccc(C#N)c1
InChIInChI=1S/C15H12N2O2/c1-10-13(9-18)8-17-11(2)15(10)19-14-5-3-4-12(6-14)7-16/h3-6,8-9H,1-2H3
InChIKeyBVKSEIVLEBPPNJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.17
Rot. Bonds3

About 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile

3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile (PubChem CID 58636852) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile
PubChem CID58636852
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ncc(C=O)c(C)c1Oc1cccc(C#N)c1
InChIInChI=1S/C15H12N2O2/c1-10-13(9-18)8-17-11(2)15(10)19-14-5-3-4-12(6-14)7-16/h3-6,8-9H,1-2H3
InChIKeyBVKSEIVLEBPPNJ-UHFFFAOYSA-N
XLogP3.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-formylphenoxy)benzonitrile
CID 28603906
3-(4-formylphenoxy)benzonitrile
CID 13238539
3-(4-formyl-2-methylphenoxy)benzonitrile
CID 62121795
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 104507270
4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
CID 79167595
N-[2-(3-cyanophenoxy)phenyl]formamide
CID 168652990
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 80917818
3-[[6-[(1R)-1-aminoethyl]-3-pyridinyl]oxy]benzonitrile
CID 83127679
3-(4-hydrazinyl-3-methylphenoxy)benzonitrile
CID 118138183

Frequently Asked Questions

What is the IUPAC name of 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile (CID 58636852) is 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile is Cc1ncc(C=O)c(C)c1Oc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile?
The InChIKey is BVKSEIVLEBPPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-10-13(9-18)8-17-11(2)15(10)19-14-5-3-4-12(6-14)7-16/h3-6,8-9H,1-2H3.
What are the key properties of 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile?
3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile has a molecular weight of 252.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-formyl-2,4-dimethyl-3-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 58636852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).