2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile

C14H7BrN2O — CID 7275195

IUPAC2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C14H7BrN2O/c15-13-4-2-1-3-12(13)14-6-5-11(18-14)7-10(8-16)9-17/h1-7H
InChIKeyOBCJEFHJTRAZII-UHFFFAOYSA-N
MW299.13 g/mol
LogP4.14
Rot. Bonds2

About 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile

2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile (PubChem CID 7275195) has the molecular formula C14H7BrN2O and a molecular weight of 299.13 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile
PubChem CID7275195
Molecular FormulaC14H7BrN2O
Molecular Weight299.13 g/mol
Exact Mass297.97
IUPAC Name2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C14H7BrN2O/c15-13-4-2-1-3-12(13)14-6-5-11(18-14)7-10(8-16)9-17/h1-7H
InChIKeyOBCJEFHJTRAZII-UHFFFAOYSA-N
XLogP4.14
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 54.14
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-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile (CID 7275195) is 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile?
The InChIKey is OBCJEFHJTRAZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O/c15-13-4-2-1-3-12(13)14-6-5-11(18-14)7-10(8-16)9-17/h1-7H.
What are the key properties of 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile?
2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile has a molecular weight of 299.13 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 7275195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).