2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile

C14H14FN3O2 — CID 43636859

IUPAC2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
SMILESCCCN1C(=O)CC(Nc2cccc(F)c2C#N)C1=O
InChIInChI=1S/C14H14FN3O2/c1-2-6-18-13(19)7-12(14(18)20)17-11-5-3-4-10(15)9(11)8-16/h3-5,12,17H,2,6-7H2,1H3
InChIKeyZGNVHKDQGSLQNL-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.65
Rot. Bonds4

About 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile

2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile (PubChem CID 43636859) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
PubChem CID43636859
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
SMILESCCCN1C(=O)CC(Nc2cccc(F)c2C#N)C1=O
InChIInChI=1S/C14H14FN3O2/c1-2-6-18-13(19)7-12(14(18)20)17-11-5-3-4-10(15)9(11)8-16/h3-5,12,17H,2,6-7H2,1H3
InChIKeyZGNVHKDQGSLQNL-UHFFFAOYSA-N
XLogP1.65
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile (CID 43636859) is 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile is CCCN1C(=O)CC(Nc2cccc(F)c2C#N)C1=O.
What is the InChIKey of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile?
The InChIKey is ZGNVHKDQGSLQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-2-6-18-13(19)7-12(14(18)20)17-11-5-3-4-10(15)9(11)8-16/h3-5,12,17H,2,6-7H2,1H3.
What are the key properties of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile?
2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile has a molecular weight of 275.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 43636859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).