4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid

C12H10BrNO4 — CID 18072187

IUPAC4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)14(12(18)11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyFBFNBGCTLQWELS-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.84
Rot. Bonds4

About 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid

4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid (PubChem CID 18072187) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid
PubChem CID18072187
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)14(12(18)11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyFBFNBGCTLQWELS-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-(4-methylpentyl)indole-2,3-dione
CID 83158009
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
4-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)butanoic acid
CID 117031007
6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
CID 106726046
6-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione
CID 62024815
5-(5-bromo-2,3-dioxoindol-1-yl)pentanehydrazide
CID 63579731
3-(5-bromo-2,3-dioxoindol-1-yl)propanamide
CID 43152576
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
CID 61355822
2-(6-bromo-2,3-dioxoindol-1-yl)-N-cyclopentylacetamide
CID 29299798
6-bromo-1-(2-thiophen-2-ylethyl)indole-2,3-dione
CID 63774946
6-bromo-1-but-2-ynylindole-2,3-dione
CID 62309363

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid?
The IUPAC name of 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid (CID 18072187) is 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid?
The canonical SMILES for 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid is O=C(O)CCCN1C(=O)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid?
The InChIKey is FBFNBGCTLQWELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)14(12(18)11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16).
What are the key properties of 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid?
4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid has a molecular weight of 312.12 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid is sourced from PubChem (CID 18072187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).