3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid

C18H16N2O6 — CID 139637820

IUPAC3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
SMILESC=C1c2cc3c(cc2C(=O)N1CCC(=O)O)C(=O)N(CCC(=O)O)C3=C
InChIInChI=1S/C18H16N2O6/c1-9-11-7-12-10(2)20(6-4-16(23)24)18(26)14(12)8-13(11)17(25)19(9)5-3-15(21)22/h7-8H,1-6H2,(H,21,22)(H,23,24)
InChIKeyCKPPCLIPZNDRAL-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.49
Rot. Bonds6

About 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid

3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid (PubChem CID 139637820) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
PubChem CID139637820
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
SMILESC=C1c2cc3c(cc2C(=O)N1CCC(=O)O)C(=O)N(CCC(=O)O)C3=C
InChIInChI=1S/C18H16N2O6/c1-9-11-7-12-10(2)20(6-4-16(23)24)18(26)14(12)8-13(11)17(25)19(9)5-3-15(21)22/h7-8H,1-6H2,(H,21,22)(H,23,24)
InChIKeyCKPPCLIPZNDRAL-UHFFFAOYSA-N
XLogP1.49
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
3-(1-methylidene-3-oxoisoindol-2-yl)-N-naphthalen-2-ylpropanamide
CID 16590437
2-(5-hydroxypentyl)-3-methylideneisoindol-1-one
CID 107319609
3-(1-methylidene-3-oxoisoindol-2-yl)-N-(2-phenoxyethyl)propanamide
CID 16597724
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878
3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 84640537
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61355011
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[(1S,2R)-2-phenylcyclopropyl]propanamide
CID 95191281
N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16590769

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid (CID 139637820) is 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid is C=C1c2cc3c(cc2C(=O)N1CCC(=O)O)C(=O)N(CCC(=O)O)C3=C.
What is the InChIKey of 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
The InChIKey is CKPPCLIPZNDRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-9-11-7-12-10(2)20(6-4-16(23)24)18(26)14(12)8-13(11)17(25)19(9)5-3-15(21)22/h7-8H,1-6H2,(H,21,22)(H,23,24).
What are the key properties of 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid has a molecular weight of 356.33 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid is sourced from PubChem (CID 139637820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).