7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid

C14H15ClO4 — CID 175481806

IUPAC7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid
SMILESCC1OC2(CCCC2)Oc2cc(Cl)cc(C(=O)O)c21
InChIInChI=1S/C14H15ClO4/c1-8-12-10(13(16)17)6-9(15)7-11(12)19-14(18-8)4-2-3-5-14/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyUGJQHMLVGGJUAK-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.78
Rot. Bonds1

About 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid

7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid (PubChem CID 175481806) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid
PubChem CID175481806
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid
SMILESCC1OC2(CCCC2)Oc2cc(Cl)cc(C(=O)O)c21
InChIInChI=1S/C14H15ClO4/c1-8-12-10(13(16)17)6-9(15)7-11(12)19-14(18-8)4-2-3-5-14/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyUGJQHMLVGGJUAK-UHFFFAOYSA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid?
The IUPAC name of 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid (CID 175481806) is 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid.
What is the SMILES notation for 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid?
The canonical SMILES for 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid is CC1OC2(CCCC2)Oc2cc(Cl)cc(C(=O)O)c21.
What is the InChIKey of 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid?
The InChIKey is UGJQHMLVGGJUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-8-12-10(13(16)17)6-9(15)7-11(12)19-14(18-8)4-2-3-5-14/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid?
7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid has a molecular weight of 282.72 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid is sourced from PubChem (CID 175481806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).