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

C26H21N3O6 — CID 3830941

IUPAC1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)(c2ccccc2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12
InChIInChI=1S/C26H21N3O6/c1-15-8-5-6-13-19(15)22-20-21(26(27-22,25(32)33)16-9-3-2-4-10-16)24(31)28(23(20)30)17-11-7-12-18(14-17)29(34)35/h2-14,20-22,27H,1H3,(H,32,33)
InChIKeyDVRUBLJKQDVJAM-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.33
Rot. Bonds5

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

1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3830941) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3830941
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)(c2ccccc2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12
InChIInChI=1S/C26H21N3O6/c1-15-8-5-6-13-19(15)22-20-21(26(27-22,25(32)33)16-9-3-2-4-10-16)24(31)28(23(20)30)17-11-7-12-18(14-17)29(34)35/h2-14,20-22,27H,1H3,(H,32,33)
InChIKeyDVRUBLJKQDVJAM-UHFFFAOYSA-N
XLogP3.33
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
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-(2-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3843885
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3335380
1-(2-hydroxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856026
5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3833385
5-(2,6-diethylphenyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3399127
(15R,19S)-17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1373222
(15S,19R)-17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1373219
methyl (1R,3S,3aR,6aR)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 51668347
1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3815855
3-(1-hydroxyethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3749696

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3830941) is 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1C1NC(C(=O)O)(c2ccccc2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12.
What is the InChIKey of 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is DVRUBLJKQDVJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-15-8-5-6-13-19(15)22-20-21(26(27-22,25(32)33)16-9-3-2-4-10-16)24(31)28(23(20)30)17-11-7-12-18(14-17)29(34)35/h2-14,20-22,27H,1H3,(H,32,33).
What are the key properties of 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 471.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3830941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).