3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid

C12H10ClNO4 — CID 84640537

IUPAC3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCc1c(Cl)ccc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C12H10ClNO4/c1-6-8(13)3-2-7-10(6)14(5-4-9(15)16)12(18)11(7)17/h2-3H,4-5H2,1H3,(H,15,16)
InChIKeyXOTDVHHAHWRHER-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.65
Rot. Bonds3

About 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid

3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid (PubChem CID 84640537) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
PubChem CID84640537
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCc1c(Cl)ccc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C12H10ClNO4/c1-6-8(13)3-2-7-10(6)14(5-4-9(15)16)12(18)11(7)17/h2-3H,4-5H2,1H3,(H,15,16)
InChIKeyXOTDVHHAHWRHER-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.65
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

3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
CID 61355822
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61355011
3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid
CID 84638541
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
1-(5-chloropentyl)-6,7-dimethylindole-2,3-dione
CID 61356574
1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione
CID 20502556
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
4-(6,7-dimethyl-2,3-dioxoindol-1-yl)butanehydrazide
CID 63580211
1-heptyl-6,7-dimethylindole-2,3-dione
CID 61355246
3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79629369
3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643022

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid (CID 84640537) is 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid is Cc1c(Cl)ccc2c1N(CCC(=O)O)C(=O)C2=O.
What is the InChIKey of 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The InChIKey is XOTDVHHAHWRHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-6-8(13)3-2-7-10(6)14(5-4-9(15)16)12(18)11(7)17/h2-3H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid has a molecular weight of 267.67 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid is sourced from PubChem (CID 84640537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).