5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile

C12H14N2O2 — CID 79158850

IUPAC5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile
SMILESCc1ccc(OCCCCC#N)c(C=O)n1
InChIInChI=1S/C12H14N2O2/c1-10-5-6-12(11(9-15)14-10)16-8-4-2-3-7-13/h5-6,9H,2-4,8H2,1H3
InChIKeySYGRBMAMSZJFON-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.28
Rot. Bonds6

About 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile

5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile (PubChem CID 79158850) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile.

Molecular Properties

Compound Name5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile
PubChem CID79158850
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile
SMILESCc1ccc(OCCCCC#N)c(C=O)n1
InChIInChI=1S/C12H14N2O2/c1-10-5-6-12(11(9-15)14-10)16-8-4-2-3-7-13/h5-6,9H,2-4,8H2,1H3
InChIKeySYGRBMAMSZJFON-UHFFFAOYSA-N
XLogP2.28
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile?
The IUPAC name of 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile (CID 79158850) is 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile.
What is the SMILES notation for 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile?
The canonical SMILES for 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile is Cc1ccc(OCCCCC#N)c(C=O)n1.
What is the InChIKey of 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile?
The InChIKey is SYGRBMAMSZJFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10-5-6-12(11(9-15)14-10)16-8-4-2-3-7-13/h5-6,9H,2-4,8H2,1H3.
What are the key properties of 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile?
5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile has a molecular weight of 218.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile is sourced from PubChem (CID 79158850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).