2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile

C19H17N3O — CID 90773199

IUPAC2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=COC=C(C=Cc2ccc(N(C)C)cc2)C1=C(C#N)C#N
InChIInChI=1S/C19H17N3O/c1-14-12-23-13-16(19(14)17(10-20)11-21)7-4-15-5-8-18(9-6-15)22(2)3/h4-9,12-13H,1-3H3
InChIKeyQFDOVSSHXSOVBJ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.93
Rot. Bonds3

About 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile

2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile (PubChem CID 90773199) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
PubChem CID90773199
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=COC=C(C=Cc2ccc(N(C)C)cc2)C1=C(C#N)C#N
InChIInChI=1S/C19H17N3O/c1-14-12-23-13-16(19(14)17(10-20)11-21)7-4-15-5-8-18(9-6-15)22(2)3/h4-9,12-13H,1-3H3
InChIKeyQFDOVSSHXSOVBJ-UHFFFAOYSA-N
XLogP3.93
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile (CID 90773199) is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile is CC1=COC=C(C=Cc2ccc(N(C)C)cc2)C1=C(C#N)C#N.
What is the InChIKey of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is QFDOVSSHXSOVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-14-12-23-13-16(19(14)17(10-20)11-21)7-4-15-5-8-18(9-6-15)22(2)3/h4-9,12-13H,1-3H3.
What are the key properties of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 303.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 90773199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).