(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione

C13H12ClNO2 — CID 6925610

IUPAC(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione
SMILESC=CC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClNO2/c1-2-3-9-8-12(16)15(13(9)17)11-6-4-10(14)5-7-11/h2,4-7,9H,1,3,8H2/t9-/m0/s1
InChIKeyPVDCHXSUAJBKEM-VIFPVBQESA-N
MW249.70 g/mol
LogP2.80
Rot. Bonds3

About (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione

(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione (PubChem CID 6925610) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione
PubChem CID6925610
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione
SMILESC=CC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClNO2/c1-2-3-9-8-12(16)15(13(9)17)11-6-4-10(14)5-7-11/h2,4-7,9H,1,3,8H2/t9-/m0/s1
InChIKeyPVDCHXSUAJBKEM-VIFPVBQESA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769
3-[(4-chlorophenyl)methyl]-1-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 3133545
3-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpyrrolidine-2,5-dione
CID 2956902
decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 58271608
(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 1262979
2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal
CID 139259717
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
1-(4-chlorophenyl)-3-(cyclopropylamino)pyrrolidine-2,5-dione
CID 2949824
(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587
3-[(3-chlorophenyl)methyl]-1-phenylpyrrolidine-2,5-dione
CID 110457872
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione (CID 6925610) is (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione is C=CC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione?
The InChIKey is PVDCHXSUAJBKEM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-2-3-9-8-12(16)15(13(9)17)11-6-4-10(14)5-7-11/h2,4-7,9H,1,3,8H2/t9-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione has a molecular weight of 249.70 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione is sourced from PubChem (CID 6925610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).