3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde

C16H10BrNO3 — CID 172771834

IUPAC3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde
SMILESO=Cc1cccc(Br)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10BrNO3/c17-14-7-3-4-10(9-19)13(14)8-18-15(20)11-5-1-2-6-12(11)16(18)21/h1-7,9H,8H2
InChIKeyNBFAXOOUKNCMFV-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.06
Rot. Bonds3

About 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde

3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde (PubChem CID 172771834) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde
PubChem CID172771834
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde
SMILESO=Cc1cccc(Br)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10BrNO3/c17-14-7-3-4-10(9-19)13(14)8-18-15(20)11-5-1-2-6-12(11)16(18)21/h1-7,9H,8H2
InChIKeyNBFAXOOUKNCMFV-UHFFFAOYSA-N
XLogP3.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde?
The IUPAC name of 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde (CID 172771834) is 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde?
The canonical SMILES for 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde is O=Cc1cccc(Br)c1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde?
The InChIKey is NBFAXOOUKNCMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-14-7-3-4-10(9-19)13(14)8-18-15(20)11-5-1-2-6-12(11)16(18)21/h1-7,9H,8H2.
What are the key properties of 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde?
3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde has a molecular weight of 344.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 172771834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).