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

C16H16N2O4 — CID 6073905

IUPAC3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(/C=C/c2ccccc2)C2C(=O)NC(=O)C21
InChIInChI=1S/C16H16N2O4/c1-16(15(21)22)12-11(13(19)17-14(12)20)10(18-16)8-7-9-5-3-2-4-6-9/h2-8,10-12,18H,1H3,(H,21,22)(H,17,19,20)/b8-7+
InChIKeyAFTPQEJZSFOBEA-BQYQJAHWSA-N
MW300.31 g/mol
LogP0.40
Rot. Bonds3

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

3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 6073905) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID6073905
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(/C=C/c2ccccc2)C2C(=O)NC(=O)C21
InChIInChI=1S/C16H16N2O4/c1-16(15(21)22)12-11(13(19)17-14(12)20)10(18-16)8-7-9-5-3-2-4-6-9/h2-8,10-12,18H,1H3,(H,21,22)(H,17,19,20)/b8-7+
InChIKeyAFTPQEJZSFOBEA-BQYQJAHWSA-N
XLogP0.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3864005
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3735995
3-benzyl-5-butyl-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3500544
5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3301371
(3S,4R)-3-methoxy-4-(2-phenylethenyl)azetidin-2-one
CID 67831878
4-[(E)-2-phenylethenyl]-3-propan-2-ylazetidin-2-one
CID 70066029
3-ethyl-4-(2-phenylethenyl)azetidin-2-one
CID 54427704
5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3301372
5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3540204
cis-(1S,3R)-1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 7054115
ethyl N-[2-oxo-4-(2-phenylethenyl)azetidin-3-yl]carbamate
CID 70500389
5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3671052

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 6073905) is 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC1(C(=O)O)NC(/C=C/c2ccccc2)C2C(=O)NC(=O)C21.
What is the InChIKey of 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is AFTPQEJZSFOBEA-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-16(15(21)22)12-11(13(19)17-14(12)20)10(18-16)8-7-9-5-3-2-4-6-9/h2-8,10-12,18H,1H3,(H,21,22)(H,17,19,20)/b8-7+.
What are the key properties of 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 6073905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).