3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde

C14H7BrN2O3 — CID 90281229

IUPAC3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde
SMILESO=Cc1ncc(N2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C14H7BrN2O3/c15-11-5-8(6-16-12(11)7-18)17-13(19)9-3-1-2-4-10(9)14(17)20/h1-7H
InChIKeyMPEFJCFMKVKHKF-UHFFFAOYSA-N
MW331.13 g/mol
LogP2.46
Rot. Bonds2

About 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde

3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde (PubChem CID 90281229) has the molecular formula C14H7BrN2O3 and a molecular weight of 331.13 g/mol. Its IUPAC name is 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde
PubChem CID90281229
Molecular FormulaC14H7BrN2O3
Molecular Weight331.13 g/mol
Exact Mass329.96
IUPAC Name3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde
SMILESO=Cc1ncc(N2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C14H7BrN2O3/c15-11-5-8(6-16-12(11)7-18)17-13(19)9-3-1-2-4-10(9)14(17)20/h1-7H
InChIKeyMPEFJCFMKVKHKF-UHFFFAOYSA-N
XLogP2.46
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde?
The IUPAC name of 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde (CID 90281229) is 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde.
What is the SMILES notation for 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde?
The canonical SMILES for 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde is O=Cc1ncc(N2C(=O)c3ccccc3C2=O)cc1Br.
What is the InChIKey of 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde?
The InChIKey is MPEFJCFMKVKHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O3/c15-11-5-8(6-16-12(11)7-18)17-13(19)9-3-1-2-4-10(9)14(17)20/h1-7H.
What are the key properties of 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde?
3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde has a molecular weight of 331.13 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 90281229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).