4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid

C12H10ClNO4 — CID 61355822

IUPAC4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C12H10ClNO4/c13-8-4-1-3-7-10(8)14(12(18)11(7)17)6-2-5-9(15)16/h1,3-4H,2,5-6H2,(H,15,16)
InChIKeyUHVPIOOBAATFFJ-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.73
Rot. Bonds4

About 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid

4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid (PubChem CID 61355822) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
PubChem CID61355822
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C12H10ClNO4/c13-8-4-1-3-7-10(8)14(12(18)11(7)17)6-2-5-9(15)16/h1,3-4H,2,5-6H2,(H,15,16)
InChIKeyUHVPIOOBAATFFJ-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid?
The IUPAC name of 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid (CID 61355822) is 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid?
The canonical SMILES for 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid is O=C(O)CCCN1C(=O)C(=O)c2cccc(Cl)c21.
What is the InChIKey of 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid?
The InChIKey is UHVPIOOBAATFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c13-8-4-1-3-7-10(8)14(12(18)11(7)17)6-2-5-9(15)16/h1,3-4H,2,5-6H2,(H,15,16).
What are the key properties of 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid?
4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid has a molecular weight of 267.67 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid is sourced from PubChem (CID 61355822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).