2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile

C16H9N5O — CID 1208269

IUPAC2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c[nH]c(=O)c(C#N)c1Nc1ccccc1
InChIInChI=1S/C16H9N5O/c17-7-11(8-18)6-12-10-20-16(22)14(9-19)15(12)21-13-4-2-1-3-5-13/h1-6,10H,(H2,20,21,22)
InChIKeyGQHWVQQERAWPDN-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.42
Rot. Bonds3

About 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile

2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile (PubChem CID 1208269) has the molecular formula C16H9N5O and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile
PubChem CID1208269
Molecular FormulaC16H9N5O
Molecular Weight287.28 g/mol
Exact Mass287.08
IUPAC Name2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c[nH]c(=O)c(C#N)c1Nc1ccccc1
InChIInChI=1S/C16H9N5O/c17-7-11(8-18)6-12-10-20-16(22)14(9-19)15(12)21-13-4-2-1-3-5-13/h1-6,10H,(H2,20,21,22)
InChIKeyGQHWVQQERAWPDN-UHFFFAOYSA-N
XLogP2.42
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile (CID 1208269) is 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1c[nH]c(=O)c(C#N)c1Nc1ccccc1.
What is the InChIKey of 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile?
The InChIKey is GQHWVQQERAWPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5O/c17-7-11(8-18)6-12-10-20-16(22)14(9-19)15(12)21-13-4-2-1-3-5-13/h1-6,10H,(H2,20,21,22).
What are the key properties of 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile?
2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile has a molecular weight of 287.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilino-5-cyano-6-oxo-1H-pyridin-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 1208269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).