6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one

C18H23BrO2 — CID 114674282

IUPAC6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
SMILESCC(C)C1CCCC2(CC1)CC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C18H23BrO2/c1-12(2)13-4-3-8-18(9-7-13)11-16(20)15-10-14(19)5-6-17(15)21-18/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3
InChIKeyQUMBHIGRVMFKDP-UHFFFAOYSA-N
MW351.28 g/mol
LogP5.39
Rot. Bonds1

About 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one

6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one (PubChem CID 114674282) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one.

Molecular Properties

Compound Name6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
PubChem CID114674282
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
SMILESCC(C)C1CCCC2(CC1)CC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C18H23BrO2/c1-12(2)13-4-3-8-18(9-7-13)11-16(20)15-10-14(19)5-6-17(15)21-18/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3
InChIKeyQUMBHIGRVMFKDP-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.28
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one?
The IUPAC name of 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one (CID 114674282) is 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one.
What is the SMILES notation for 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one?
The canonical SMILES for 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one is CC(C)C1CCCC2(CC1)CC(=O)c1cc(Br)ccc1O2.
What is the InChIKey of 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one?
The InChIKey is QUMBHIGRVMFKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c1-12(2)13-4-3-8-18(9-7-13)11-16(20)15-10-14(19)5-6-17(15)21-18/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3.
What are the key properties of 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one?
6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one has a molecular weight of 351.28 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one is sourced from PubChem (CID 114674282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).