2-(2,6-dipropylpyran-4-ylidene)propanedinitrile

C14H16N2O — CID 71349286

IUPAC2-(2,6-dipropylpyran-4-ylidene)propanedinitrile
SMILESCCCC1=CC(=C(C#N)C#N)C=C(CCC)O1
InChIInChI=1S/C14H16N2O/c1-3-5-13-7-11(12(9-15)10-16)8-14(17-13)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyLYQCPPRMWMTPLK-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.73
Rot. Bonds4

About 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile

2-(2,6-dipropylpyran-4-ylidene)propanedinitrile (PubChem CID 71349286) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dipropylpyran-4-ylidene)propanedinitrile
PubChem CID71349286
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-(2,6-dipropylpyran-4-ylidene)propanedinitrile
SMILESCCCC1=CC(=C(C#N)C#N)C=C(CCC)O1
InChIInChI=1S/C14H16N2O/c1-3-5-13-7-11(12(9-15)10-16)8-14(17-13)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyLYQCPPRMWMTPLK-UHFFFAOYSA-N
XLogP3.73
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile (CID 71349286) is 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile is CCCC1=CC(=C(C#N)C#N)C=C(CCC)O1.
What is the InChIKey of 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile?
The InChIKey is LYQCPPRMWMTPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-5-13-7-11(12(9-15)10-16)8-14(17-13)6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile?
2-(2,6-dipropylpyran-4-ylidene)propanedinitrile has a molecular weight of 228.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dipropylpyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 71349286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).