5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid

C13H13ClO3 — CID 58566512

IUPAC5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2c1OC1(CCCC1)C2
InChIInChI=1S/C13H13ClO3/c14-9-5-8-7-13(3-1-2-4-13)17-11(8)10(6-9)12(15)16/h5-6H,1-4,7H2,(H,15,16)
InChIKeyPSLCPUVLRNTYSN-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.29
Rot. Bonds1

About 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid

5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid (PubChem CID 58566512) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid.

Molecular Properties

Compound Name5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid
PubChem CID58566512
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2c1OC1(CCCC1)C2
InChIInChI=1S/C13H13ClO3/c14-9-5-8-7-13(3-1-2-4-13)17-11(8)10(6-9)12(15)16/h5-6H,1-4,7H2,(H,15,16)
InChIKeyPSLCPUVLRNTYSN-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid?
The IUPAC name of 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid (CID 58566512) is 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid.
What is the SMILES notation for 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid?
The canonical SMILES for 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid is O=C(O)c1cc(Cl)cc2c1OC1(CCCC1)C2.
What is the InChIKey of 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid?
The InChIKey is PSLCPUVLRNTYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-9-5-8-7-13(3-1-2-4-13)17-11(8)10(6-9)12(15)16/h5-6H,1-4,7H2,(H,15,16).
What are the key properties of 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid?
5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid has a molecular weight of 252.70 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid is sourced from PubChem (CID 58566512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).