5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one

C16H12BrN3O — CID 158279882

IUPAC5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one
SMILESC=C1Nc2ccc(N3Cc4cc(Br)ccc4C3=O)cc2N1
InChIInChI=1S/C16H12BrN3O/c1-9-18-14-5-3-12(7-15(14)19-9)20-8-10-6-11(17)2-4-13(10)16(20)21/h2-7,18-19H,1,8H2
InChIKeyYOQMQASIWKYHAY-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.92
Rot. Bonds1

About 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one

5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one (PubChem CID 158279882) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one
PubChem CID158279882
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one
SMILESC=C1Nc2ccc(N3Cc4cc(Br)ccc4C3=O)cc2N1
InChIInChI=1S/C16H12BrN3O/c1-9-18-14-5-3-12(7-15(14)19-9)20-8-10-6-11(17)2-4-13(10)16(20)21/h2-7,18-19H,1,8H2
InChIKeyYOQMQASIWKYHAY-UHFFFAOYSA-N
XLogP3.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one (CID 158279882) is 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one is C=C1Nc2ccc(N3Cc4cc(Br)ccc4C3=O)cc2N1.
What is the InChIKey of 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one?
The InChIKey is YOQMQASIWKYHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-9-18-14-5-3-12(7-15(14)19-9)20-8-10-6-11(17)2-4-13(10)16(20)21/h2-7,18-19H,1,8H2.
What are the key properties of 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one?
5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one has a molecular weight of 342.20 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158279882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).