5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]

C16H21BrO — CID 10590968

IUPAC5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]
SMILESCC(C)(C)c1cc(Br)cc2c1OCC21CCCC1
InChIInChI=1S/C16H21BrO/c1-15(2,3)12-8-11(17)9-13-14(12)18-10-16(13)6-4-5-7-16/h8-9H,4-7,10H2,1-3H3
InChIKeyLQYJUNZCBBLTNF-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.95
Rot. Bonds

About 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]

5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane] (PubChem CID 10590968) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane].

Molecular Properties

Compound Name5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]
PubChem CID10590968
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]
SMILESCC(C)(C)c1cc(Br)cc2c1OCC21CCCC1
InChIInChI=1S/C16H21BrO/c1-15(2,3)12-8-11(17)9-13-14(12)18-10-16(13)6-4-5-7-16/h8-9H,4-7,10H2,1-3H3
InChIKeyLQYJUNZCBBLTNF-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]?
The IUPAC name of 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane] (CID 10590968) is 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane].
What is the SMILES notation for 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]?
The canonical SMILES for 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane] is CC(C)(C)c1cc(Br)cc2c1OCC21CCCC1.
What is the InChIKey of 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]?
The InChIKey is LQYJUNZCBBLTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-15(2,3)12-8-11(17)9-13-14(12)18-10-16(13)6-4-5-7-16/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]?
5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane] has a molecular weight of 309.25 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane] is sourced from PubChem (CID 10590968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).