5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one

C25H18BrN3O — CID 122202711

IUPAC5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one
SMILESCc1cccc(C)c1/N=C1\c2cc(Br)ccc2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C25H18BrN3O/c1-15-6-3-7-16(2)22(15)28-24-20-14-18(26)11-12-19(20)25(30)29(24)21-10-4-8-17-9-5-13-27-23(17)21/h3-14H,1-2H3/b28-24+
InChIKeyIOMACOQULHZXPL-ZZIIXHQDSA-N
MW456.34 g/mol
LogP6.35
Rot. Bonds2

About 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one

5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one (PubChem CID 122202711) has the molecular formula C25H18BrN3O and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one.

Molecular Properties

Compound Name5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one
PubChem CID122202711
Molecular FormulaC25H18BrN3O
Molecular Weight456.34 g/mol
Exact Mass455.06
IUPAC Name5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one
SMILESCc1cccc(C)c1/N=C1\c2cc(Br)ccc2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C25H18BrN3O/c1-15-6-3-7-16(2)22(15)28-24-20-14-18(26)11-12-19(20)25(30)29(24)21-10-4-8-17-9-5-13-27-23(17)21/h3-14H,1-2H3/b28-24+
InChIKeyIOMACOQULHZXPL-ZZIIXHQDSA-N
XLogP6.35
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylpyrrolo[3,4-c]pyridin-1-one
CID 166443239
5-bromo-3-methylidene-2-quinolin-8-ylisoindol-1-one
CID 174756197
6-methyl-3-methylidene-2-quinolin-8-ylisoindol-1-one
CID 141397233
5,6-dichloro-2-quinolin-8-ylisoindole-1,3-dione
CID 2168091
(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one
CID 122382793
3,4-dimethyl-5-methylidene-1-quinolin-8-ylpyrrol-2-one
CID 141397224
(3Z)-5-methyl-2-quinolin-8-yl-3-(thiophen-2-ylmethylidene)isoindol-1-one
CID 102337270
(3Z)-2-quinolin-8-yl-3-[tri(propan-2-yl)silylmethylidene]isoindol-1-one
CID 166443807
3-quinolin-8-ylimidazolidine-2,4-dione
CID 106702916
5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 20894920
5-bromo-2-(2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 1301025
5-bromo-2-(4-bromo-2,6-dimethylphenyl)isoindole-1,3-dione
CID 60976544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one?
The IUPAC name of 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one (CID 122202711) is 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one.
What is the SMILES notation for 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one?
The canonical SMILES for 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one is Cc1cccc(C)c1/N=C1\c2cc(Br)ccc2C(=O)N1c1cccc2cccnc12.
What is the InChIKey of 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one?
The InChIKey is IOMACOQULHZXPL-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H18BrN3O/c1-15-6-3-7-16(2)22(15)28-24-20-14-18(26)11-12-19(20)25(30)29(24)21-10-4-8-17-9-5-13-27-23(17)21/h3-14H,1-2H3/b28-24+.
What are the key properties of 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one?
5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one has a molecular weight of 456.34 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,6-dimethylphenyl)imino-2-quinolin-8-ylisoindol-1-one is sourced from PubChem (CID 122202711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).