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

C22H22N4O6 — CID 3378873

IUPAC3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21
InChIInChI=1S/C22H22N4O6/c1-3-12(2)22(21(29)30)17-16(18(24-22)15-9-4-5-10-23-15)19(27)25(20(17)28)13-7-6-8-14(11-13)26(31)32/h4-12,16-18,24H,3H2,1-2H3,(H,29,30)
InChIKeyFLKGOSYPZKOECA-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.31
Rot. Bonds6

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

3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3378873) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3378873
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21
InChIInChI=1S/C22H22N4O6/c1-3-12(2)22(21(29)30)17-16(18(24-22)15-9-4-5-10-23-15)19(27)25(20(17)28)13-7-6-8-14(11-13)26(31)32/h4-12,16-18,24H,3H2,1-2H3,(H,29,30)
InChIKeyFLKGOSYPZKOECA-UHFFFAOYSA-N
XLogP2.31
TPSA142.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3378873) is 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21.
What is the InChIKey of 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FLKGOSYPZKOECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-3-12(2)22(21(29)30)17-16(18(24-22)15-9-4-5-10-23-15)19(27)25(20(17)28)13-7-6-8-14(11-13)26(31)32/h4-12,16-18,24H,3H2,1-2H3,(H,29,30).
What are the key properties of 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 438.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3378873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).