4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one

C14H15BrO — CID 129192979

IUPAC4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one
SMILESCC1CCC2(CC1)C(=O)c1cc(Br)ccc12
InChIInChI=1S/C14H15BrO/c1-9-4-6-14(7-5-9)12-3-2-10(15)8-11(12)13(14)16/h2-3,8-9H,4-7H2,1H3
InChIKeyVIVBHAIBGUEBSZ-UHFFFAOYSA-N
MW279.18 g/mol
LogP4.09
Rot. Bonds

About 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one

4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one (PubChem CID 129192979) has the molecular formula C14H15BrO and a molecular weight of 279.18 g/mol. Its IUPAC name is 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one
PubChem CID129192979
Molecular FormulaC14H15BrO
Molecular Weight279.18 g/mol
Exact Mass278.03
IUPAC Name4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one
SMILESCC1CCC2(CC1)C(=O)c1cc(Br)ccc12
InChIInChI=1S/C14H15BrO/c1-9-4-6-14(7-5-9)12-3-2-10(15)8-11(12)13(14)16/h2-3,8-9H,4-7H2,1H3
InChIKeyVIVBHAIBGUEBSZ-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one?
The IUPAC name of 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one (CID 129192979) is 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one.
What is the SMILES notation for 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one?
The canonical SMILES for 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one is CC1CCC2(CC1)C(=O)c1cc(Br)ccc12.
What is the InChIKey of 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one?
The InChIKey is VIVBHAIBGUEBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO/c1-9-4-6-14(7-5-9)12-3-2-10(15)8-11(12)13(14)16/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one?
4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one has a molecular weight of 279.18 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4'-methylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclohexane]-7-one is sourced from PubChem (CID 129192979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).