2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile

C20H14BrN3O — CID 1426006

IUPAC2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
SMILESCc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C20H14BrN3O/c1-12-3-4-14(13(2)7-12)11-24-18-6-5-16(21)8-17(18)19(20(24)25)15(9-22)10-23/h3-8H,11H2,1-2H3
InChIKeyLIFKVVPCIHODCY-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.41
Rot. Bonds2

About 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile

2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 1426006) has the molecular formula C20H14BrN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID1426006
Molecular FormulaC20H14BrN3O
Molecular Weight392.26 g/mol
Exact Mass391.03
IUPAC Name2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
SMILESCc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C20H14BrN3O/c1-12-3-4-14(13(2)7-12)11-24-18-6-5-16(21)8-17(18)19(20(24)25)15(9-22)10-23/h3-8H,11H2,1-2H3
InChIKeyLIFKVVPCIHODCY-UHFFFAOYSA-N
XLogP4.41
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile (CID 1426006) is 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile is Cc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(Br)ccc32)c(C)c1.
What is the InChIKey of 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is LIFKVVPCIHODCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O/c1-12-3-4-14(13(2)7-12)11-24-18-6-5-16(21)8-17(18)19(20(24)25)15(9-22)10-23/h3-8H,11H2,1-2H3.
What are the key properties of 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 392.26 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 1426006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).