2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C15H11N5O — CID 102436177

IUPAC2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cnc[nH]1
InChIInChI=1S/C15H11N5O/c1-15(2)13(4-3-11-8-19-9-20-11)12(7-18)14(21-15)10(5-16)6-17/h3-4,8-9H,1-2H3,(H,19,20)/b4-3+
InChIKeyOILUWWZEQFIHAP-ONEGZZNKSA-N
MW277.29 g/mol
LogP2.35
Rot. Bonds2

About 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 102436177) has the molecular formula C15H11N5O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID102436177
Molecular FormulaC15H11N5O
Molecular Weight277.29 g/mol
Exact Mass277.10
IUPAC Name2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cnc[nH]1
InChIInChI=1S/C15H11N5O/c1-15(2)13(4-3-11-8-19-9-20-11)12(7-18)14(21-15)10(5-16)6-17/h3-4,8-9H,1-2H3,(H,19,20)/b4-3+
InChIKeyOILUWWZEQFIHAP-ONEGZZNKSA-N
XLogP2.35
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 102436177) is 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cnc[nH]1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is OILUWWZEQFIHAP-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H11N5O/c1-15(2)13(4-3-11-8-19-9-20-11)12(7-18)14(21-15)10(5-16)6-17/h3-4,8-9H,1-2H3,(H,19,20)/b4-3+.
What are the key properties of 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 277.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 102436177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).