6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde

C16H21BrO — CID 90076756

IUPAC6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde
SMILESCC1(C)c2cc(Br)c(C=O)cc2C(C)(C)C1(C)C
InChIInChI=1S/C16H21BrO/c1-14(2)11-7-10(9-18)13(17)8-12(11)15(3,4)16(14,5)6/h7-9H,1-6H3
InChIKeyPDAAGBMDTOBWRE-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.86
Rot. Bonds1

About 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde

6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde (PubChem CID 90076756) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde.

Molecular Properties

Compound Name6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde
PubChem CID90076756
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde
SMILESCC1(C)c2cc(Br)c(C=O)cc2C(C)(C)C1(C)C
InChIInChI=1S/C16H21BrO/c1-14(2)11-7-10(9-18)13(17)8-12(11)15(3,4)16(14,5)6/h7-9H,1-6H3
InChIKeyPDAAGBMDTOBWRE-UHFFFAOYSA-N
XLogP4.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
CID 132501777
3-bromo-4-formylbenzonitrile
CID 20510518
3-bromo-2-(2-bromo-6-formyl-4-methylphenyl)-5-methylbenzaldehyde
CID 132603186
5-amino-2-bromobenzaldehyde
CID 82397542
1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde
CID 160964271
2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde
CID 57415111
5-bromo-3-ethyl-2,4-difluorobenzaldehyde
CID 138676739
6-bromo-2,3-dimethylbenzimidazole-5-carbaldehyde
CID 83900678
6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
CID 83901004
2-bromo-4-methoxy-5-(methoxymethoxy)benzaldehyde
CID 16637937
5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
CID 10965619
2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
CID 21211263

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde?
The IUPAC name of 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde (CID 90076756) is 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde.
What is the SMILES notation for 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde?
The canonical SMILES for 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde is CC1(C)c2cc(Br)c(C=O)cc2C(C)(C)C1(C)C.
What is the InChIKey of 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde?
The InChIKey is PDAAGBMDTOBWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-14(2)11-7-10(9-18)13(17)8-12(11)15(3,4)16(14,5)6/h7-9H,1-6H3.
What are the key properties of 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde?
6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde has a molecular weight of 309.25 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1,2,2,3,3-hexamethylindene-5-carbaldehyde is sourced from PubChem (CID 90076756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).