2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile

C19H16N2O — CID 173224706

IUPAC2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C(C)=Cc2ccccc2C)O1
InChIInChI=1S/C19H16N2O/c1-13-6-4-5-7-16(13)8-14(2)19-10-17(9-15(3)22-19)18(11-20)12-21/h4-10H,1-3H3
InChIKeyQBXQBXGWRAZSHH-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.56
Rot. Bonds2

About 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile

2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile (PubChem CID 173224706) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile
PubChem CID173224706
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C(C)=Cc2ccccc2C)O1
InChIInChI=1S/C19H16N2O/c1-13-6-4-5-7-16(13)8-14(2)19-10-17(9-15(3)22-19)18(11-20)12-21/h4-10H,1-3H3
InChIKeyQBXQBXGWRAZSHH-UHFFFAOYSA-N
XLogP4.56
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.56
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-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile (CID 173224706) is 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C(C)=Cc2ccccc2C)O1.
What is the InChIKey of 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile?
The InChIKey is QBXQBXGWRAZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-13-6-4-5-7-16(13)8-14(2)19-10-17(9-15(3)22-19)18(11-20)12-21/h4-10H,1-3H3.
What are the key properties of 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile?
2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile has a molecular weight of 288.35 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 173224706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).