4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid

C12H8N2O5 — CID 717738

IUPAC4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8N2O5/c15-9(5-6-10(16)17)13-14-11(18)7-3-1-2-4-8(7)12(14)19/h1-6H,(H,13,15)(H,16,17)
InChIKeyWRVJSYIFBDBZJF-UHFFFAOYSA-N
MW260.21 g/mol
LogP-0.05
Rot. Bonds3

About 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid

4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 717738) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID717738
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8N2O5/c15-9(5-6-10(16)17)13-14-11(18)7-3-1-2-4-8(7)12(14)19/h1-6H,(H,13,15)(H,16,17)
InChIKeyWRVJSYIFBDBZJF-UHFFFAOYSA-N
XLogP-0.05
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
N-(1,3-dioxoisoindol-2-yl)-4-phenylbenzamide
CID 2834281
N-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 3820988
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(Z)-but-2-enedioic acid;isoindole-1,3-dione
CID 69393204
N-(1,3-dioxoisoindol-2-yl)octanamide
CID 11173742
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
N-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanamide
CID 53484393
N-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 142645113
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid
CID 18877481
N-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanamide
CID 11066794

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid (CID 717738) is 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is WRVJSYIFBDBZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-9(5-6-10(16)17)13-14-11(18)7-3-1-2-4-8(7)12(14)19/h1-6H,(H,13,15)(H,16,17).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 260.21 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 717738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).