2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile

C13H5IN2O — CID 135210399

IUPAC2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C\I)C(=O)c2ccccc21
InChIInChI=1S/C13H5IN2O/c14-5-11-12(8(6-15)7-16)9-3-1-2-4-10(9)13(11)17/h1-5H/b11-5+
InChIKeyDOVZHIJGJQWYPD-VZUCSPMQSA-N
MW332.10 g/mol
LogP3.00
Rot. Bonds

About 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile

2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 135210399) has the molecular formula C13H5IN2O and a molecular weight of 332.10 g/mol. Its IUPAC name is 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID135210399
Molecular FormulaC13H5IN2O
Molecular Weight332.10 g/mol
Exact Mass331.94
IUPAC Name2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C\I)C(=O)c2ccccc21
InChIInChI=1S/C13H5IN2O/c14-5-11-12(8(6-15)7-16)9-3-1-2-4-10(9)13(11)17/h1-5H/b11-5+
InChIKeyDOVZHIJGJQWYPD-VZUCSPMQSA-N
XLogP3.00
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 53.00
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': 'iodine', '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-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile (CID 135210399) is 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C\I)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is DOVZHIJGJQWYPD-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H5IN2O/c14-5-11-12(8(6-15)7-16)9-3-1-2-4-10(9)13(11)17/h1-5H/b11-5+.
What are the key properties of 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 332.10 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 135210399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).