3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione

C13H11ClN2O2 — CID 6995900

IUPAC3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione
SMILESC=CC/N=C1/C(=O)N(c2ccccc2)C(=O)C1Cl
InChIInChI=1S/C13H11ClN2O2/c1-2-8-15-11-10(14)12(17)16(13(11)18)9-6-4-3-5-7-9/h2-7,10H,1,8H2/b15-11+
InChIKeyAZOJYCGPVPDMFM-RVDMUPIBSA-N
MW262.70 g/mol
LogP1.79
Rot. Bonds3

About 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione

3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione (PubChem CID 6995900) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione
PubChem CID6995900
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione
SMILESC=CC/N=C1/C(=O)N(c2ccccc2)C(=O)C1Cl
InChIInChI=1S/C13H11ClN2O2/c1-2-8-15-11-10(14)12(17)16(13(11)18)9-6-4-3-5-7-9/h2-7,10H,1,8H2/b15-11+
InChIKeyAZOJYCGPVPDMFM-RVDMUPIBSA-N
XLogP1.79
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-chloro-4-(2-phenylethylimino)pyrrolidine-2,5-dione
CID 6973041
(3S)-3-benzyl-1-phenyl-3H-indol-2-one
CID 26367892
3-chloro-1-[(4-chlorophenyl)methyl]-4-[(2-chlorophenyl)methylimino]pyrrolidine-2,5-dione
CID 7708505
16-phenyl-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-15,17-dione
CID 102335192
(3R)-3-[bis(prop-2-enyl)amino]-1-phenylpyrrolidine-2,5-dione
CID 894436
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-bis(prop-2-enyl)azanium
CID 7439653
(4S)-1-benzyl-3-ethenyl-4-phenylazetidin-2-one
CID 11265521
(3S)-2-oxo-1-phenyl-3H-indole-3-carbaldehyde
CID 1070648
1-nitroso-3,5-diphenylimidazolidine-2,4-dione
CID 13306016
(4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione
CID 170912665
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione?
The IUPAC name of 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione (CID 6995900) is 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione.
What is the SMILES notation for 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione?
The canonical SMILES for 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione is C=CC/N=C1/C(=O)N(c2ccccc2)C(=O)C1Cl.
What is the InChIKey of 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione?
The InChIKey is AZOJYCGPVPDMFM-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-2-8-15-11-10(14)12(17)16(13(11)18)9-6-4-3-5-7-9/h2-7,10H,1,8H2/b15-11+.
What are the key properties of 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione?
3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione has a molecular weight of 262.70 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione is sourced from PubChem (CID 6995900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).