1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H18BrN3O7 — CID 3667122

IUPAC1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NC(Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)C2C(=O)NC(=O)C12
InChIInChI=1S/C21H18BrN3O7/c1-32-14-7-4-11(22)8-13(14)17-15-16(19(27)23-18(15)26)21(24-17,20(28)29)9-10-2-5-12(6-3-10)25(30)31/h2-8,15-17,24H,9H2,1H3,(H,28,29)(H,23,26,27)
InChIKeyFSOHJESQTSRVEF-UHFFFAOYSA-N
MW504.29 g/mol
LogP1.97
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3667122) has the molecular formula C21H18BrN3O7 and a molecular weight of 504.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3667122
Molecular FormulaC21H18BrN3O7
Molecular Weight504.29 g/mol
Exact Mass503.03
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NC(Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)C2C(=O)NC(=O)C12
InChIInChI=1S/C21H18BrN3O7/c1-32-14-7-4-11(22)8-13(14)17-15-16(19(27)23-18(15)26)21(24-17,20(28)29)9-10-2-5-12(6-3-10)25(30)31/h2-8,15-17,24H,9H2,1H3,(H,28,29)(H,23,26,27)
InChIKeyFSOHJESQTSRVEF-UHFFFAOYSA-N
XLogP1.97
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3667122) is 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(Br)cc1C1NC(Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)C2C(=O)NC(=O)C12.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FSOHJESQTSRVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O7/c1-32-14-7-4-11(22)8-13(14)17-15-16(19(27)23-18(15)26)21(24-17,20(28)29)9-10-2-5-12(6-3-10)25(30)31/h2-8,15-17,24H,9H2,1H3,(H,28,29)(H,23,26,27).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 504.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3667122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).