3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid

C12H10BrNO4 — CID 61355011

IUPAC3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCc1cc(Br)cc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C12H10BrNO4/c1-6-4-7(13)5-8-10(6)14(3-2-9(15)16)12(18)11(8)17/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyWKRRJPKYJCKDMQ-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.76
Rot. Bonds3

About 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid

3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid (PubChem CID 61355011) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
PubChem CID61355011
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCc1cc(Br)cc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C12H10BrNO4/c1-6-4-7(13)5-8-10(6)14(3-2-9(15)16)12(18)11(8)17/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyWKRRJPKYJCKDMQ-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.76
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 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid (CID 61355011) is 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid is Cc1cc(Br)cc2c1N(CCC(=O)O)C(=O)C2=O.
What is the InChIKey of 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The InChIKey is WKRRJPKYJCKDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-6-4-7(13)5-8-10(6)14(3-2-9(15)16)12(18)11(8)17/h4-5H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid has a molecular weight of 312.12 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid is sourced from PubChem (CID 61355011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).