6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile

C15H7N5O2 — CID 12741231

IUPAC6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile
SMILESN#CC1=C(Nc2ccc3ncccc3c2C#N)C(=O)NC1=O
InChIInChI=1S/C15H7N5O2/c16-6-9-8-2-1-5-18-11(8)3-4-12(9)19-13-10(7-17)14(21)20-15(13)22/h1-5H,(H2,19,20,21,22)
InChIKeyMRUKIJFXLGBMCT-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.95
Rot. Bonds2

About 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile

6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile (PubChem CID 12741231) has the molecular formula C15H7N5O2 and a molecular weight of 289.25 g/mol. Its IUPAC name is 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile.

Molecular Properties

Compound Name6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile
PubChem CID12741231
Molecular FormulaC15H7N5O2
Molecular Weight289.25 g/mol
Exact Mass289.06
IUPAC Name6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile
SMILESN#CC1=C(Nc2ccc3ncccc3c2C#N)C(=O)NC1=O
InChIInChI=1S/C15H7N5O2/c16-6-9-8-2-1-5-18-11(8)3-4-12(9)19-13-10(7-17)14(21)20-15(13)22/h1-5H,(H2,19,20,21,22)
InChIKeyMRUKIJFXLGBMCT-UHFFFAOYSA-N
XLogP0.95
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile?
The IUPAC name of 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile (CID 12741231) is 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile.
What is the SMILES notation for 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile?
The canonical SMILES for 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile is N#CC1=C(Nc2ccc3ncccc3c2C#N)C(=O)NC1=O.
What is the InChIKey of 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile?
The InChIKey is MRUKIJFXLGBMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7N5O2/c16-6-9-8-2-1-5-18-11(8)3-4-12(9)19-13-10(7-17)14(21)20-15(13)22/h1-5H,(H2,19,20,21,22).
What are the key properties of 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile?
6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile has a molecular weight of 289.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyano-2,5-dioxopyrrol-3-yl)amino]quinoline-5-carbonitrile is sourced from PubChem (CID 12741231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).