1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid

C13H10ClNO4 — CID 138524800

IUPAC1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1C1CC(Cl)(C(=O)O)C1
InChIInChI=1S/C13H10ClNO4/c14-13(12(18)19)5-7(6-13)15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,7H,5-6H2,(H,18,19)
InChIKeyRCQRVBYEYGUBQI-UHFFFAOYSA-N
MW279.68 g/mol
LogP1.51
Rot. Bonds2

About 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid

1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 138524800) has the molecular formula C13H10ClNO4 and a molecular weight of 279.68 g/mol. Its IUPAC name is 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid
PubChem CID138524800
Molecular FormulaC13H10ClNO4
Molecular Weight279.68 g/mol
Exact Mass279.03
IUPAC Name1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1C1CC(Cl)(C(=O)O)C1
InChIInChI=1S/C13H10ClNO4/c14-13(12(18)19)5-7(6-13)15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,7H,5-6H2,(H,18,19)
InChIKeyRCQRVBYEYGUBQI-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid (CID 138524800) is 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid is O=C1c2ccccc2C(=O)N1C1CC(Cl)(C(=O)O)C1.
What is the InChIKey of 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is RCQRVBYEYGUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4/c14-13(12(18)19)5-7(6-13)15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,7H,5-6H2,(H,18,19).
What are the key properties of 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 279.68 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 138524800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).