3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile

C15H9BrN2O — CID 71427515

IUPAC3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile
SMILESN#Cc1cccc(N2Cc3cc(Br)ccc3C2=O)c1
InChIInChI=1S/C15H9BrN2O/c16-12-4-5-14-11(7-12)9-18(15(14)19)13-3-1-2-10(6-13)8-17/h1-7H,9H2
InChIKeyCKZCJIJUKQQWBU-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.48
Rot. Bonds1

About 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile

3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile (PubChem CID 71427515) has the molecular formula C15H9BrN2O and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile
PubChem CID71427515
Molecular FormulaC15H9BrN2O
Molecular Weight313.15 g/mol
Exact Mass311.99
IUPAC Name3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile
SMILESN#Cc1cccc(N2Cc3cc(Br)ccc3C2=O)c1
InChIInChI=1S/C15H9BrN2O/c16-12-4-5-14-11(7-12)9-18(15(14)19)13-3-1-2-10(6-13)8-17/h1-7H,9H2
InChIKeyCKZCJIJUKQQWBU-UHFFFAOYSA-N
XLogP3.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-p-Bromophenylphthalimide
CID 101305
5-bromo-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 25266664
3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide
CID 73333323
N-(2-bromophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 1537660
3-[1-(4-Bromo-phenyl)-meth-(Z)-ylidene]-1-methyl-1,3-dihydro-indol-2-one
CID 5427224
(5-Bromo-2,3-dihydroindol-1-yl)-phenylmethanone
CID 18526419
2-(2-Bromophenyl)isoindole-1,3-dione
CID 334067
6-bromo-1-ethylbenz[cd]indol-2(1H)-one
CID 170525
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-1,3(2H)-dione
CID 1125805
N-[(5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2,2,2-trifluoro-N-phenylacetamide
CID 16484059
3-[(4-bromophenyl)methylidene]-1-methyl-2,3-dihydro-1H-indol-2-one
CID 44333365
(5-Bromo-2,3-dihydroindol-1-yl)-(4-fluorophenyl)methanone
CID 47444516

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile?
The IUPAC name of 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile (CID 71427515) is 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile.
What is the SMILES notation for 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile?
The canonical SMILES for 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile is N#Cc1cccc(N2Cc3cc(Br)ccc3C2=O)c1.
What is the InChIKey of 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile?
The InChIKey is CKZCJIJUKQQWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O/c16-12-4-5-14-11(7-12)9-18(15(14)19)13-3-1-2-10(6-13)8-17/h1-7H,9H2.
What are the key properties of 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile?
3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile has a molecular weight of 313.15 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile is sourced from PubChem (CID 71427515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).