2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile

C12H8N2O2 — CID 11148545

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8N2O2/c1-8(6-13)7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5H,1,7H2
InChIKeyUWFJLRFSMPQFDG-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.36
Rot. Bonds2

About 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile

2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile (PubChem CID 11148545) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
PubChem CID11148545
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8N2O2/c1-8(6-13)7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5H,1,7H2
InChIKeyUWFJLRFSMPQFDG-UHFFFAOYSA-N
XLogP1.36
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate
CID 159094001
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
CID 154989068
N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide
CID 87018280
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
2-(4-amino-2,3-dimethylbut-2-enyl)isoindole-1,3-dione
CID 138523801
2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile
CID 154710163
2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529125
2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529212

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile (CID 11148545) is 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile is C=C(C#N)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile?
The InChIKey is UWFJLRFSMPQFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-8(6-13)7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5H,1,7H2.
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile?
2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile has a molecular weight of 212.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile is sourced from PubChem (CID 11148545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).