4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid

C12H8ClNO4 — CID 76940515

IUPAC4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H8ClNO4/c13-7-3-4-9-8(6-7)11(17)12(18)14(9)5-1-2-10(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyGLWRVQIGRWISTH-UHFFFAOYSA-N
MW265.65 g/mol
LogP1.51
Rot. Bonds3

About 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid

4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid (PubChem CID 76940515) has the molecular formula C12H8ClNO4 and a molecular weight of 265.65 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid
PubChem CID76940515
Molecular FormulaC12H8ClNO4
Molecular Weight265.65 g/mol
Exact Mass265.01
IUPAC Name4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H8ClNO4/c13-7-3-4-9-8(6-7)11(17)12(18)14(9)5-1-2-10(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyGLWRVQIGRWISTH-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(E)-3-chloroprop-2-enyl]indole-2,3-dione
CID 103826042
5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione
CID 77051425
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
5-chloro-1-(2-chloroethyl)indole-2,3-dione
CID 12634820
5-chloro-1-(2-fluoroethyl)indole-2,3-dione
CID 80694760
1-but-2-enyl-6-chloroindole-2,3-dione
CID 61356254
(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid
CID 106988554
3-(5-chloro-2,3-dioxoindol-1-yl)-N-methylpropanamide
CID 62325353
5-chloro-1-(2-ethylbutyl)indole-2,3-dione
CID 82928521
2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid
CID 67774720
4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid
CID 77076054
5-chloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 103071645

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
The IUPAC name of 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid (CID 76940515) is 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid is O=C(O)C=CCN1C(=O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
The InChIKey is GLWRVQIGRWISTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4/c13-7-3-4-9-8(6-7)11(17)12(18)14(9)5-1-2-10(15)16/h1-4,6H,5H2,(H,15,16).
What are the key properties of 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid has a molecular weight of 265.65 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).