1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione

C15H14BrClN2O3 — CID 3566422

IUPAC1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C15H14BrClN2O3/c16-9-3-5-10(6-4-9)19-14(20)12(17)13(15(19)21)18-8-11-2-1-7-22-11/h3-6,11,18H,1-2,7-8H2
InChIKeyWTLBQBKBVWWBKU-UHFFFAOYSA-N
MW385.65 g/mol
LogP2.54
Rot. Bonds4

About 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione

1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione (PubChem CID 3566422) has the molecular formula C15H14BrClN2O3 and a molecular weight of 385.65 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
PubChem CID3566422
Molecular FormulaC15H14BrClN2O3
Molecular Weight385.65 g/mol
Exact Mass383.99
IUPAC Name1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C15H14BrClN2O3/c16-9-3-5-10(6-4-9)19-14(20)12(17)13(15(19)21)18-8-11-2-1-7-22-11/h3-6,11,18H,1-2,7-8H2
InChIKeyWTLBQBKBVWWBKU-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-chlorophenyl)-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
CID 4124404
3-chloro-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylpyrrole-2,5-dione
CID 699001
4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4050970
5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 29266636
5-bromo-N-[[(2S)-oxolan-2-yl]methyl]pyridin-2-amine
CID 29266634
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
CID 11576025
4-bromo-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42999359
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27210861
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione (CID 3566422) is 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione is O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
The InChIKey is WTLBQBKBVWWBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O3/c16-9-3-5-10(6-4-9)19-14(20)12(17)13(15(19)21)18-8-11-2-1-7-22-11/h3-6,11,18H,1-2,7-8H2.
What are the key properties of 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione has a molecular weight of 385.65 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione is sourced from PubChem (CID 3566422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).