3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione

C15H14Cl3N3O2 — CID 16654653

IUPAC3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione
SMILESC[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIInChI=1S/C15H14Cl3N3O2/c1-8-7-20(5-4-19-8)13-12(18)14(22)21(15(13)23)9-2-3-10(16)11(17)6-9/h2-3,6,8,19H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyWUMYVNAGGQHXJW-MRVPVSSYSA-N
MW374.66 g/mol
LogP2.61
Rot. Bonds2

About 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione

3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione (PubChem CID 16654653) has the molecular formula C15H14Cl3N3O2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione
PubChem CID16654653
Molecular FormulaC15H14Cl3N3O2
Molecular Weight374.66 g/mol
Exact Mass373.02
IUPAC Name3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione
SMILESC[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIInChI=1S/C15H14Cl3N3O2/c1-8-7-20(5-4-19-8)13-12(18)14(22)21(15(13)23)9-2-3-10(16)11(17)6-9/h2-3,6,8,19H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyWUMYVNAGGQHXJW-MRVPVSSYSA-N
XLogP2.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione (CID 16654653) is 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione is C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1.
What is the InChIKey of 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is WUMYVNAGGQHXJW-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O2/c1-8-7-20(5-4-19-8)13-12(18)14(22)21(15(13)23)9-2-3-10(16)11(17)6-9/h2-3,6,8,19H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 374.66 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dichlorophenyl)-4-[(3R)-3-methylpiperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 16654653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).