2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile

C11H7BrN2O2 — CID 154710163

IUPAC2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile
SMILESN#CC(Br)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7BrN2O2/c12-7(5-13)6-14-10(15)8-3-1-2-4-9(8)11(14)16/h1-4,7H,6H2
InChIKeyKGOLFJTYIMYEDW-UHFFFAOYSA-N
MW279.09 g/mol
LogP1.57
Rot. Bonds2

About 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile

2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile (PubChem CID 154710163) has the molecular formula C11H7BrN2O2 and a molecular weight of 279.09 g/mol. Its IUPAC name is 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile.

Molecular Properties

Compound Name2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile
PubChem CID154710163
Molecular FormulaC11H7BrN2O2
Molecular Weight279.09 g/mol
Exact Mass277.97
IUPAC Name2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile
SMILESN#CC(Br)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7BrN2O2/c12-7(5-13)6-14-10(15)8-3-1-2-4-9(8)11(14)16/h1-4,7H,6H2
InChIKeyKGOLFJTYIMYEDW-UHFFFAOYSA-N
XLogP1.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 51.57
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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Related Compounds

2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 65014935
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione
CID 121378395
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
CID 11148545
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 59667880
2-[2-(methylamino)butyl]isoindole-1,3-dione
CID 55135572

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile?
The IUPAC name of 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile (CID 154710163) is 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile.
What is the SMILES notation for 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile?
The canonical SMILES for 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile is N#CC(Br)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile?
The InChIKey is KGOLFJTYIMYEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2/c12-7(5-13)6-14-10(15)8-3-1-2-4-9(8)11(14)16/h1-4,7H,6H2.
What are the key properties of 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile?
2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile has a molecular weight of 279.09 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile is sourced from PubChem (CID 154710163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).