2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile

C11H8ClN3O3 — CID 168689374

IUPAC2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC(Cl)CC1=O
InChIInChI=1S/C11H8ClN3O3/c12-8-4-11(16)14(6-8)10-2-1-9(15(17)18)3-7(10)5-13/h1-3,8H,4,6H2
InChIKeyBTXLGYREOKQMLF-UHFFFAOYSA-N
MW265.66 g/mol
LogP1.81
Rot. Bonds2

About 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile

2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile (PubChem CID 168689374) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile
PubChem CID168689374
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC(Cl)CC1=O
InChIInChI=1S/C11H8ClN3O3/c12-8-4-11(16)14(6-8)10-2-1-9(15(17)18)3-7(10)5-13/h1-3,8H,4,6H2
InChIKeyBTXLGYREOKQMLF-UHFFFAOYSA-N
XLogP1.81
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-1-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 168689091
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674167
2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
CID 168688079
4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168689019
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
5-chloro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703507

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile (CID 168689374) is 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CC(Cl)CC1=O.
What is the InChIKey of 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile?
The InChIKey is BTXLGYREOKQMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c12-8-4-11(16)14(6-8)10-2-1-9(15(17)18)3-7(10)5-13/h1-3,8H,4,6H2.
What are the key properties of 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile?
2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile has a molecular weight of 265.66 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 168689374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).