2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile

C10H10N2O — CID 88857399

IUPAC2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile
SMILESCCC1=CC(=C(C#N)C#N)CCO1
InChIInChI=1S/C10H10N2O/c1-2-10-5-8(3-4-13-10)9(6-11)7-12/h5H,2-4H2,1H3
InChIKeyLTBQGSHYVMUCCH-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.04
Rot. Bonds1

About 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile

2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile (PubChem CID 88857399) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile
PubChem CID88857399
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile
SMILESCCC1=CC(=C(C#N)C#N)CCO1
InChIInChI=1S/C10H10N2O/c1-2-10-5-8(3-4-13-10)9(6-11)7-12/h5H,2-4H2,1H3
InChIKeyLTBQGSHYVMUCCH-UHFFFAOYSA-N
XLogP2.04
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.04
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-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile (CID 88857399) is 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile is CCC1=CC(=C(C#N)C#N)CCO1.
What is the InChIKey of 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile?
The InChIKey is LTBQGSHYVMUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-2-10-5-8(3-4-13-10)9(6-11)7-12/h5H,2-4H2,1H3.
What are the key properties of 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile?
2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile has a molecular weight of 174.20 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2,3-dihydropyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 88857399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).