4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile

C11H6BrN3O4 — CID 106695323

IUPAC4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C2C(=O)NC(=O)C2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6BrN3O4/c12-9-8(10(16)14-11(9)17)6-2-1-5(4-13)3-7(6)15(18)19/h1-3,8-9H,(H,14,16,17)
InChIKeyFYNHMZVNZIIYGZ-UHFFFAOYSA-N
MW324.09 g/mol
LogP0.97
Rot. Bonds2

About 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile

4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile (PubChem CID 106695323) has the molecular formula C11H6BrN3O4 and a molecular weight of 324.09 g/mol. Its IUPAC name is 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile
PubChem CID106695323
Molecular FormulaC11H6BrN3O4
Molecular Weight324.09 g/mol
Exact Mass322.95
IUPAC Name4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C2C(=O)NC(=O)C2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6BrN3O4/c12-9-8(10(16)14-11(9)17)6-2-1-5(4-13)3-7(6)15(18)19/h1-3,8-9H,(H,14,16,17)
InChIKeyFYNHMZVNZIIYGZ-UHFFFAOYSA-N
XLogP0.97
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695218
3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 106695226
4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
CID 100805637
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
CID 91619868
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
8-nitronaphthalene-2-carbonitrile
CID 12060830
4-cyano-2-nitrobenzenesulfinic acid
CID 165449916
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile (CID 106695323) is 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile is N#Cc1ccc(C2C(=O)NC(=O)C2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile?
The InChIKey is FYNHMZVNZIIYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O4/c12-9-8(10(16)14-11(9)17)6-2-1-5(4-13)3-7(6)15(18)19/h1-3,8-9H,(H,14,16,17).
What are the key properties of 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile?
4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile has a molecular weight of 324.09 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 106695323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).