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

C20H16BrN3O6 — CID 3669437

IUPAC1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1NC(=O)C2C1C(c1ccc(Br)cc1)NC2(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C20H16BrN3O6/c21-12-5-3-11(4-6-12)16-14-15(18(26)22-17(14)25)20(23-16,19(27)28)9-10-1-7-13(8-2-10)24(29)30/h1-8,14-16,23H,9H2,(H,27,28)(H,22,25,26)
InChIKeyXTTVMVZYCPIPLK-UHFFFAOYSA-N
MW474.27 g/mol
LogP1.96
Rot. Bonds5

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

1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3669437) has the molecular formula C20H16BrN3O6 and a molecular weight of 474.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3669437
Molecular FormulaC20H16BrN3O6
Molecular Weight474.27 g/mol
Exact Mass473.02
IUPAC Name1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1NC(=O)C2C1C(c1ccc(Br)cc1)NC2(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C20H16BrN3O6/c21-12-5-3-11(4-6-12)16-14-15(18(26)22-17(14)25)20(23-16,19(27)28)9-10-1-7-13(8-2-10)24(29)30/h1-8,14-16,23H,9H2,(H,27,28)(H,22,25,26)
InChIKeyXTTVMVZYCPIPLK-UHFFFAOYSA-N
XLogP1.96
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3671037
3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4000294
3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 46246371
5-tert-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4687035
1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3677225
5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3388088
3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866822
5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4686753
3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3774427
1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3676331
5-(4-acetylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 6186003

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3669437) is 1-(4-bromophenyl)-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-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1NC(=O)C2C1C(c1ccc(Br)cc1)NC2(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is XTTVMVZYCPIPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O6/c21-12-5-3-11(4-6-12)16-14-15(18(26)22-17(14)25)20(23-16,19(27)28)9-10-1-7-13(8-2-10)24(29)30/h1-8,14-16,23H,9H2,(H,27,28)(H,22,25,26).
What are the key properties of 1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 474.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3669437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).