3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile

C14H13BrN2O2 — CID 84597415

IUPAC3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1(C)CC(=O)N(Cc2ccc(C#N)cc2Br)C1=O
InChIInChI=1S/C14H13BrN2O2/c1-14(2)6-12(18)17(13(14)19)8-10-4-3-9(7-16)5-11(10)15/h3-5H,6,8H2,1-2H3
InChIKeyBEYUUZOTYQFHAH-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.61
Rot. Bonds2

About 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile

3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 84597415) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile
PubChem CID84597415
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1(C)CC(=O)N(Cc2ccc(C#N)cc2Br)C1=O
InChIInChI=1S/C14H13BrN2O2/c1-14(2)6-12(18)17(13(14)19)8-10-4-3-9(7-16)5-11(10)15/h3-5H,6,8H2,1-2H3
InChIKeyBEYUUZOTYQFHAH-UHFFFAOYSA-N
XLogP2.61
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Bromophenyl)methyl]pyrrolidin-2-one
CID 58768265
4-[(2,5-Dioxopyrrolidin-1-yl)methyl]benzonitrile
CID 2363791
3-Bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile
CID 86783497
1-[(3-Bromo-4-fluorophenyl)methyl]pyrrolidine-2,5-dione
CID 57435184
1-[[3-Bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 118225502
1-[[3-Bromo-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 118225548
1-[(2-Bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 54970992
1-[(3-Bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 54970993
1-[(5-Bromo-2-fluorophenyl)methyl]pyrrolidine-2,5-dione
CID 55028978
1-[(2-Bromo-4-fluorophenyl)methyl]pyrrolidine-2,5-dione
CID 60710742
1-[(5-Bromo-2-fluorophenyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 60976243
1-[(5-Bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 61301410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile (CID 84597415) is 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile is CC1(C)CC(=O)N(Cc2ccc(C#N)cc2Br)C1=O.
What is the InChIKey of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is BEYUUZOTYQFHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-14(2)6-12(18)17(13(14)19)8-10-4-3-9(7-16)5-11(10)15/h3-5H,6,8H2,1-2H3.
What are the key properties of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile?
3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 321.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 84597415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).