6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde

C11H9BrO2 — CID 87174399

IUPAC6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCC(Br)C2=O
InChIInChI=1S/C11H9BrO2/c12-10-4-2-8-5-7(6-13)1-3-9(8)11(10)14/h1,3,5-6,10H,2,4H2
InChIKeyCZOJYGAICHCBKQ-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.39
Rot. Bonds1

About 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde

6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde (PubChem CID 87174399) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde
PubChem CID87174399
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Name6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCC(Br)C2=O
InChIInChI=1S/C11H9BrO2/c12-10-4-2-8-5-7(6-13)1-3-9(8)11(10)14/h1,3,5-6,10H,2,4H2
InChIKeyCZOJYGAICHCBKQ-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde?
The IUPAC name of 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde (CID 87174399) is 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde.
What is the SMILES notation for 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde?
The canonical SMILES for 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde is O=Cc1ccc2c(c1)CCC(Br)C2=O.
What is the InChIKey of 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde?
The InChIKey is CZOJYGAICHCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c12-10-4-2-8-5-7(6-13)1-3-9(8)11(10)14/h1,3,5-6,10H,2,4H2.
What are the key properties of 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde?
6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde has a molecular weight of 253.09 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 87174399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).