2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C17H11BrN2O — CID 154574111

IUPAC2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C=Cc2ccc(Br)cc2)O1
InChIInChI=1S/C17H11BrN2O/c1-12-8-14(15(10-19)11-20)9-17(21-12)7-4-13-2-5-16(18)6-3-13/h2-9H,1H3
InChIKeyLNTVNRRSZCRWIE-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.62
Rot. Bonds2

About 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 154574111) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID154574111
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C=Cc2ccc(Br)cc2)O1
InChIInChI=1S/C17H11BrN2O/c1-12-8-14(15(10-19)11-20)9-17(21-12)7-4-13-2-5-16(18)6-3-13/h2-9H,1H3
InChIKeyLNTVNRRSZCRWIE-UHFFFAOYSA-N
XLogP4.62
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.62
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-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 154574111) is 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C=Cc2ccc(Br)cc2)O1.
What is the InChIKey of 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is LNTVNRRSZCRWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c1-12-8-14(15(10-19)11-20)9-17(21-12)7-4-13-2-5-16(18)6-3-13/h2-9H,1H3.
What are the key properties of 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 339.19 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 154574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).