2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile

C12H7FN2O — CID 11528605

IUPAC2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCOc2ccc(F)cc21
InChIInChI=1S/C12H7FN2O/c13-9-1-2-12-11(5-9)10(3-4-16-12)8(6-14)7-15/h1-2,5H,3-4H2
InChIKeySZLMFXYGKQPTOK-UHFFFAOYSA-N
MW214.20 g/mol
LogP2.41
Rot. Bonds

About 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile

2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile (PubChem CID 11528605) has the molecular formula C12H7FN2O and a molecular weight of 214.20 g/mol. Its IUPAC name is 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile
PubChem CID11528605
Molecular FormulaC12H7FN2O
Molecular Weight214.20 g/mol
Exact Mass214.05
IUPAC Name2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCOc2ccc(F)cc21
InChIInChI=1S/C12H7FN2O/c13-9-1-2-12-11(5-9)10(3-4-16-12)8(6-14)7-15/h1-2,5H,3-4H2
InChIKeySZLMFXYGKQPTOK-UHFFFAOYSA-N
XLogP2.41
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile?
The IUPAC name of 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile (CID 11528605) is 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile is N#CC(C#N)=C1CCOc2ccc(F)cc21.
What is the InChIKey of 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile?
The InChIKey is SZLMFXYGKQPTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O/c13-9-1-2-12-11(5-9)10(3-4-16-12)8(6-14)7-15/h1-2,5H,3-4H2.
What are the key properties of 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile?
2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile has a molecular weight of 214.20 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,3-dihydrochromen-4-ylidene)propanedinitrile is sourced from PubChem (CID 11528605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).