6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile

C17H15ClN4O2 — CID 133428808

IUPAC6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile
SMILESCC(C)N1C(=O)CC(Nc2cc(C#N)c3cc(Cl)ccc3n2)C1=O
InChIInChI=1S/C17H15ClN4O2/c1-9(2)22-16(23)7-14(17(22)24)21-15-5-10(8-19)12-6-11(18)3-4-13(12)20-15/h3-6,9,14H,7H2,1-2H3,(H,20,21)
InChIKeyQMKMWIYQSCXEBZ-UHFFFAOYSA-N
MW342.79 g/mol
LogP2.71
Rot. Bonds3

About 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile

6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile (PubChem CID 133428808) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile
PubChem CID133428808
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile
SMILESCC(C)N1C(=O)CC(Nc2cc(C#N)c3cc(Cl)ccc3n2)C1=O
InChIInChI=1S/C17H15ClN4O2/c1-9(2)22-16(23)7-14(17(22)24)21-15-5-10(8-19)12-6-11(18)3-4-13(12)20-15/h3-6,9,14H,7H2,1-2H3,(H,20,21)
InChIKeyQMKMWIYQSCXEBZ-UHFFFAOYSA-N
XLogP2.71
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile (CID 133428808) is 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile is CC(C)N1C(=O)CC(Nc2cc(C#N)c3cc(Cl)ccc3n2)C1=O.
What is the InChIKey of 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile?
The InChIKey is QMKMWIYQSCXEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-9(2)22-16(23)7-14(17(22)24)21-15-5-10(8-19)12-6-11(18)3-4-13(12)20-15/h3-6,9,14H,7H2,1-2H3,(H,20,21).
What are the key properties of 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile?
6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile has a molecular weight of 342.79 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]quinoline-4-carbonitrile is sourced from PubChem (CID 133428808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).