2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione

C14H9BrN2O2 — CID 66524362

IUPAC2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccnc(CBr)c1
InChIInChI=1S/C14H9BrN2O2/c15-8-9-7-10(5-6-16-9)17-13(18)11-3-1-2-4-12(11)14(17)19/h1-7H,8H2
InChIKeyVDHVYRCWXKSADK-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.78
Rot. Bonds2

About 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione

2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione (PubChem CID 66524362) has the molecular formula C14H9BrN2O2 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione
PubChem CID66524362
Molecular FormulaC14H9BrN2O2
Molecular Weight317.14 g/mol
Exact Mass315.98
IUPAC Name2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccnc(CBr)c1
InChIInChI=1S/C14H9BrN2O2/c15-8-9-7-10(5-6-16-9)17-13(18)11-3-1-2-4-12(11)14(17)19/h1-7H,8H2
InChIKeyVDHVYRCWXKSADK-UHFFFAOYSA-N
XLogP2.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione (CID 66524362) is 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccnc(CBr)c1.
What is the InChIKey of 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione?
The InChIKey is VDHVYRCWXKSADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O2/c15-8-9-7-10(5-6-16-9)17-13(18)11-3-1-2-4-12(11)14(17)19/h1-7H,8H2.
What are the key properties of 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione?
2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione has a molecular weight of 317.14 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 66524362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).