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

C25H19N3O7 — CID 3843885

IUPAC1-(2-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccccc3O)NC(C(=O)O)(c3ccccc3)C2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O7/c29-18-12-5-4-11-17(18)21-19-20(25(26-21,24(32)33)14-7-2-1-3-8-14)23(31)27(22(19)30)15-9-6-10-16(13-15)28(34)35/h1-13,19-21,26,29H,(H,32,33)
InChIKeyVMCLZYZUWUAZDP-UHFFFAOYSA-N
MW473.44 g/mol
LogP2.73
Rot. Bonds5

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

1-(2-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3843885) has the molecular formula C25H19N3O7 and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-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-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3843885
Molecular FormulaC25H19N3O7
Molecular Weight473.44 g/mol
Exact Mass473.12
IUPAC Name1-(2-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccccc3O)NC(C(=O)O)(c3ccccc3)C2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O7/c29-18-12-5-4-11-17(18)21-19-20(25(26-21,24(32)33)14-7-2-1-3-8-14)23(31)27(22(19)30)15-9-6-10-16(13-15)28(34)35/h1-13,19-21,26,29H,(H,32,33)
InChIKeyVMCLZYZUWUAZDP-UHFFFAOYSA-N
XLogP2.73
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3830941
5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856027
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
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
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26341944
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
(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
1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3772630
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
(2R,6S,8R,12S)-4,10-bis(3-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 95241365
1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3667108

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-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-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3843885) is 1-(2-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccccc3O)NC(C(=O)O)(c3ccccc3)C2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is VMCLZYZUWUAZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7/c29-18-12-5-4-11-17(18)21-19-20(25(26-21,24(32)33)14-7-2-1-3-8-14)23(31)27(22(19)30)15-9-6-10-16(13-15)28(34)35/h1-13,19-21,26,29H,(H,32,33).
What are the key properties of 1-(2-hydroxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxyphenyl)-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 473.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-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 3843885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).