3-bromo-9H-xanthene-9-carbaldehyde

C14H9BrO2 — CID 174494099

IUPAC3-bromo-9H-xanthene-9-carbaldehyde
SMILESO=CC1c2ccccc2Oc2cc(Br)ccc21
InChIInChI=1S/C14H9BrO2/c15-9-5-6-11-12(8-16)10-3-1-2-4-13(10)17-14(11)7-9/h1-8,12H
InChIKeyUURUOJWJGDEVQF-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.89
Rot. Bonds1

About 3-bromo-9H-xanthene-9-carbaldehyde

3-bromo-9H-xanthene-9-carbaldehyde (PubChem CID 174494099) has the molecular formula C14H9BrO2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-bromo-9H-xanthene-9-carbaldehyde.

Molecular Properties

Compound Name3-bromo-9H-xanthene-9-carbaldehyde
PubChem CID174494099
Molecular FormulaC14H9BrO2
Molecular Weight289.13 g/mol
Exact Mass287.98
IUPAC Name3-bromo-9H-xanthene-9-carbaldehyde
SMILESO=CC1c2ccccc2Oc2cc(Br)ccc21
InChIInChI=1S/C14H9BrO2/c15-9-5-6-11-12(8-16)10-3-1-2-4-13(10)17-14(11)7-9/h1-8,12H
InChIKeyUURUOJWJGDEVQF-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9H-xanthene-9-carbaldehyde?
The IUPAC name of 3-bromo-9H-xanthene-9-carbaldehyde (CID 174494099) is 3-bromo-9H-xanthene-9-carbaldehyde.
What is the SMILES notation for 3-bromo-9H-xanthene-9-carbaldehyde?
The canonical SMILES for 3-bromo-9H-xanthene-9-carbaldehyde is O=CC1c2ccccc2Oc2cc(Br)ccc21.
What is the InChIKey of 3-bromo-9H-xanthene-9-carbaldehyde?
The InChIKey is UURUOJWJGDEVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2/c15-9-5-6-11-12(8-16)10-3-1-2-4-13(10)17-14(11)7-9/h1-8,12H.
What are the key properties of 3-bromo-9H-xanthene-9-carbaldehyde?
3-bromo-9H-xanthene-9-carbaldehyde has a molecular weight of 289.13 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9H-xanthene-9-carbaldehyde is sourced from PubChem (CID 174494099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).