2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C19H13N5O — CID 122546990

IUPAC2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cccc2cn[nH]c12
InChIInChI=1S/C19H13N5O/c1-19(2)16(15(10-22)18(25-19)14(8-20)9-21)7-6-12-4-3-5-13-11-23-24-17(12)13/h3-7,11H,1-2H3,(H,23,24)/b7-6+
InChIKeyLOCCTICHXDOJHO-VOTSOKGWSA-N
MW327.35 g/mol
LogP3.51
Rot. Bonds2

About 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 122546990) has the molecular formula C19H13N5O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID122546990
Molecular FormulaC19H13N5O
Molecular Weight327.35 g/mol
Exact Mass327.11
IUPAC Name2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cccc2cn[nH]c12
InChIInChI=1S/C19H13N5O/c1-19(2)16(15(10-22)18(25-19)14(8-20)9-21)7-6-12-4-3-5-13-11-23-24-17(12)13/h3-7,11H,1-2H3,(H,23,24)/b7-6+
InChIKeyLOCCTICHXDOJHO-VOTSOKGWSA-N
XLogP3.51
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.51
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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Related Compounds

2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
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2-[3-cyano-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
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2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile
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2-[3-cyano-4-[(E)-2-[4-(dibutylamino)naphthalen-1-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
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2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423665
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile
CID 118336833
2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile
CID 11371280
2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549998

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 122546990) is 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cccc2cn[nH]c12.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is LOCCTICHXDOJHO-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H13N5O/c1-19(2)16(15(10-22)18(25-19)14(8-20)9-21)7-6-12-4-3-5-13-11-23-24-17(12)13/h3-7,11H,1-2H3,(H,23,24)/b7-6+.
What are the key properties of 2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 327.35 g/mol, XLogP of 3.51, 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-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 122546990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).