2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile

C13H9N3O — CID 168542063

IUPAC2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile
SMILESCc1cc2cc(NC=C(C#N)C#N)ccc2o1
InChIInChI=1S/C13H9N3O/c1-9-4-11-5-12(2-3-13(11)17-9)16-8-10(6-14)7-15/h2-5,8,16H,1H3
InChIKeyHUMDGSJTRHFNNF-UHFFFAOYSA-N
MW223.23 g/mol
LogP3.08
Rot. Bonds2

About 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile

2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile (PubChem CID 168542063) has the molecular formula C13H9N3O and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile
PubChem CID168542063
Molecular FormulaC13H9N3O
Molecular Weight223.23 g/mol
Exact Mass223.07
IUPAC Name2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile
SMILESCc1cc2cc(NC=C(C#N)C#N)ccc2o1
InChIInChI=1S/C13H9N3O/c1-9-4-11-5-12(2-3-13(11)17-9)16-8-10(6-14)7-15/h2-5,8,16H,1H3
InChIKeyHUMDGSJTRHFNNF-UHFFFAOYSA-N
XLogP3.08
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-benzofuran-5-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile (CID 168542063) is 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile is Cc1cc2cc(NC=C(C#N)C#N)ccc2o1.
What is the InChIKey of 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile?
The InChIKey is HUMDGSJTRHFNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O/c1-9-4-11-5-12(2-3-13(11)17-9)16-8-10(6-14)7-15/h2-5,8,16H,1H3.
What are the key properties of 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile?
2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile has a molecular weight of 223.23 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168542063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).