(4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate

C9H6ClNO4 — CID 122668649

IUPAC(4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate
SMILESO=C1Cc2c(ccc(OC(=O)O)c2Cl)N1
InChIInChI=1S/C9H6ClNO4/c10-8-4-3-7(12)11-5(4)1-2-6(8)15-9(13)14/h1-2H,3H2,(H,11,12)(H,13,14)
InChIKeyOTXYFMYTZIGPPG-UHFFFAOYSA-N
MW227.60 g/mol
LogP1.89
Rot. Bonds1

About (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate

(4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate (PubChem CID 122668649) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate
PubChem CID122668649
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name(4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate
SMILESO=C1Cc2c(ccc(OC(=O)O)c2Cl)N1
InChIInChI=1S/C9H6ClNO4/c10-8-4-3-7(12)11-5(4)1-2-6(8)15-9(13)14/h1-2H,3H2,(H,11,12)(H,13,14)
InChIKeyOTXYFMYTZIGPPG-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate?
The IUPAC name of (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate (CID 122668649) is (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate.
What is the SMILES notation for (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate?
The canonical SMILES for (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate is O=C1Cc2c(ccc(OC(=O)O)c2Cl)N1.
What is the InChIKey of (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate?
The InChIKey is OTXYFMYTZIGPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c10-8-4-3-7(12)11-5(4)1-2-6(8)15-9(13)14/h1-2H,3H2,(H,11,12)(H,13,14).
What are the key properties of (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate?
(4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate has a molecular weight of 227.60 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-oxo-1,3-dihydroindol-5-yl) hydrogen carbonate is sourced from PubChem (CID 122668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).