5-bromo-1,3-dihydroisoindole-2-carbaldehyde

C9H8BrNO — CID 59007013

IUPAC5-bromo-1,3-dihydroisoindole-2-carbaldehyde
SMILESO=CN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C9H8BrNO/c10-9-2-1-7-4-11(6-12)5-8(7)3-9/h1-3,6H,4-5H2
InChIKeyLBCVNRFNZZNOAY-UHFFFAOYSA-N
MW226.07 g/mol
LogP1.92
Rot. Bonds1

About 5-bromo-1,3-dihydroisoindole-2-carbaldehyde

5-bromo-1,3-dihydroisoindole-2-carbaldehyde (PubChem CID 59007013) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 5-bromo-1,3-dihydroisoindole-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1,3-dihydroisoindole-2-carbaldehyde
PubChem CID59007013
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name5-bromo-1,3-dihydroisoindole-2-carbaldehyde
SMILESO=CN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C9H8BrNO/c10-9-2-1-7-4-11(6-12)5-8(7)3-9/h1-3,6H,4-5H2
InChIKeyLBCVNRFNZZNOAY-UHFFFAOYSA-N
XLogP1.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 51.92
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 5-bromo-1,3-dihydroisoindole-2-carbaldehyde?
The IUPAC name of 5-bromo-1,3-dihydroisoindole-2-carbaldehyde (CID 59007013) is 5-bromo-1,3-dihydroisoindole-2-carbaldehyde.
What is the SMILES notation for 5-bromo-1,3-dihydroisoindole-2-carbaldehyde?
The canonical SMILES for 5-bromo-1,3-dihydroisoindole-2-carbaldehyde is O=CN1Cc2ccc(Br)cc2C1.
What is the InChIKey of 5-bromo-1,3-dihydroisoindole-2-carbaldehyde?
The InChIKey is LBCVNRFNZZNOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-9-2-1-7-4-11(6-12)5-8(7)3-9/h1-3,6H,4-5H2.
What are the key properties of 5-bromo-1,3-dihydroisoindole-2-carbaldehyde?
5-bromo-1,3-dihydroisoindole-2-carbaldehyde has a molecular weight of 226.07 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dihydroisoindole-2-carbaldehyde is sourced from PubChem (CID 59007013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).