4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile

C14H14BrN3O2 — CID 107797790

IUPAC4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile
SMILESCCCN1C(=O)CC(Nc2cc(Br)ccc2C#N)C1=O
InChIInChI=1S/C14H14BrN3O2/c1-2-5-18-13(19)7-12(14(18)20)17-11-6-10(15)4-3-9(11)8-16/h3-4,6,12,17H,2,5,7H2,1H3
InChIKeyMFYJWQXTRGEJKR-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.27
Rot. Bonds4

About 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile

4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 107797790) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID107797790
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile
SMILESCCCN1C(=O)CC(Nc2cc(Br)ccc2C#N)C1=O
InChIInChI=1S/C14H14BrN3O2/c1-2-5-18-13(19)7-12(14(18)20)17-11-6-10(15)4-3-9(11)8-16/h3-4,6,12,17H,2,5,7H2,1H3
InChIKeyMFYJWQXTRGEJKR-UHFFFAOYSA-N
XLogP2.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione
CID 62914482
4-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 104848482
2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 43636859
3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione
CID 102853277
4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile
CID 107788732
3-(5-bromo-4-fluoro-2-methylanilino)-1-propylpyrrolidine-2,5-dione
CID 107591763
3-(2,5-difluoro-4-methylanilino)-1-propylpyrrolidine-2,5-dione
CID 103585414
1-propyl-3-(3,4,5-trifluoroanilino)pyrrolidine-2,5-dione
CID 62809172
4-bromo-2-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 114901907
3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione
CID 43636508
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile (CID 107797790) is 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile is CCCN1C(=O)CC(Nc2cc(Br)ccc2C#N)C1=O.
What is the InChIKey of 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is MFYJWQXTRGEJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-2-5-18-13(19)7-12(14(18)20)17-11-6-10(15)4-3-9(11)8-16/h3-4,6,12,17H,2,5,7H2,1H3.
What are the key properties of 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile?
4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 336.19 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 107797790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).