5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one

C12H12ClNO3 — CID 9177595

IUPAC5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-14-10-4-3-8(13)7-9(10)12(11(14)15)16-5-2-6-17-12/h3-4,7H,2,5-6H2,1H3
InChIKeyLHMCVCOKQHHRBA-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.91
Rot. Bonds

About 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one

5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177595) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177595
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-14-10-4-3-8(13)7-9(10)12(11(14)15)16-5-2-6-17-12/h3-4,7H,2,5-6H2,1H3
InChIKeyLHMCVCOKQHHRBA-UHFFFAOYSA-N
XLogP1.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177595) is 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21.
What is the InChIKey of 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LHMCVCOKQHHRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-14-10-4-3-8(13)7-9(10)12(11(14)15)16-5-2-6-17-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 253.68 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).