6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one

C19H19BrO — CID 66584883

IUPAC6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one
SMILESO=C1c2cc(Br)ccc2CC12CCC1=C(CCC=C1)CC2
InChIInChI=1S/C19H19BrO/c20-16-6-5-15-12-19(18(21)17(15)11-16)9-7-13-3-1-2-4-14(13)8-10-19/h1,3,5-6,11H,2,4,7-10,12H2
InChIKeyKRVHWDVGHMKNBR-UHFFFAOYSA-N
MW343.26 g/mol
LogP5.39
Rot. Bonds

About 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one

6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one (PubChem CID 66584883) has the molecular formula C19H19BrO and a molecular weight of 343.26 g/mol. Its IUPAC name is 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one
PubChem CID66584883
Molecular FormulaC19H19BrO
Molecular Weight343.26 g/mol
Exact Mass342.06
IUPAC Name6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one
SMILESO=C1c2cc(Br)ccc2CC12CCC1=C(CCC=C1)CC2
InChIInChI=1S/C19H19BrO/c20-16-6-5-15-12-19(18(21)17(15)11-16)9-7-13-3-1-2-4-14(13)8-10-19/h1,3,5-6,11H,2,4,7-10,12H2
InChIKeyKRVHWDVGHMKNBR-UHFFFAOYSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.26
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one?
The IUPAC name of 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one (CID 66584883) is 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one.
What is the SMILES notation for 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one?
The canonical SMILES for 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one is O=C1c2cc(Br)ccc2CC12CCC1=C(CCC=C1)CC2.
What is the InChIKey of 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one?
The InChIKey is KRVHWDVGHMKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO/c20-16-6-5-15-12-19(18(21)17(15)11-16)9-7-13-3-1-2-4-14(13)8-10-19/h1,3,5-6,11H,2,4,7-10,12H2.
What are the key properties of 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one?
6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one has a molecular weight of 343.26 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one is sourced from PubChem (CID 66584883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).