2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile

C15H10N4O — CID 3122099

IUPAC2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CCCCN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C15H10N4O/c16-7-3-4-8-19-13-6-2-1-5-12(13)14(15(19)20)11(9-17)10-18/h1-2,5-6H,3-4,8H2
InChIKeyLGYATEQEGWCERQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.14
Rot. Bonds3

About 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile

2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 3122099) has the molecular formula C15H10N4O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID3122099
Molecular FormulaC15H10N4O
Molecular Weight262.27 g/mol
Exact Mass262.09
IUPAC Name2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CCCCN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C15H10N4O/c16-7-3-4-8-19-13-6-2-1-5-12(13)14(15(19)20)11(9-17)10-18/h1-2,5-6H,3-4,8H2
InChIKeyLGYATEQEGWCERQ-UHFFFAOYSA-N
XLogP2.14
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile (CID 3122099) is 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile is N#CCCCN1C(=O)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is LGYATEQEGWCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O/c16-7-3-4-8-19-13-6-2-1-5-12(13)14(15(19)20)11(9-17)10-18/h1-2,5-6H,3-4,8H2.
What are the key properties of 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile?
2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 262.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 3122099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).