6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde

C13H11BrO — CID 13400890

IUPAC6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde
SMILESCC1=CC=C(Br)C(C=O)c2ccccc21
InChIInChI=1S/C13H11BrO/c1-9-6-7-13(14)12(8-15)11-5-3-2-4-10(9)11/h2-8,12H,1H3
InChIKeyBJHXIQISIDXLNH-UHFFFAOYSA-N
MW263.13 g/mol
LogP3.66
Rot. Bonds1

About 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde

6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde (PubChem CID 13400890) has the molecular formula C13H11BrO and a molecular weight of 263.13 g/mol. Its IUPAC name is 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde.

Molecular Properties

Compound Name6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde
PubChem CID13400890
Molecular FormulaC13H11BrO
Molecular Weight263.13 g/mol
Exact Mass262.00
IUPAC Name6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde
SMILESCC1=CC=C(Br)C(C=O)c2ccccc21
InChIInChI=1S/C13H11BrO/c1-9-6-7-13(14)12(8-15)11-5-3-2-4-10(9)11/h2-8,12H,1H3
InChIKeyBJHXIQISIDXLNH-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde?
The IUPAC name of 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde (CID 13400890) is 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde.
What is the SMILES notation for 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde?
The canonical SMILES for 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde is CC1=CC=C(Br)C(C=O)c2ccccc21.
What is the InChIKey of 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde?
The InChIKey is BJHXIQISIDXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO/c1-9-6-7-13(14)12(8-15)11-5-3-2-4-10(9)11/h2-8,12H,1H3.
What are the key properties of 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde?
6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde has a molecular weight of 263.13 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-methyl-5H-benzo[7]annulene-5-carbaldehyde is sourced from PubChem (CID 13400890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).