2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile

C17H12N2O3 — CID 934406

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O3/c18-11-12-5-1-4-8-15(12)22-10-9-19-16(20)13-6-2-3-7-14(13)17(19)21/h1-8H,9-10H2
InChIKeyWBZXUIUTQRACSG-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.23
Rot. Bonds4

About 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile

2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile (PubChem CID 934406) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
PubChem CID934406
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O3/c18-11-12-5-1-4-8-15(12)22-10-9-19-16(20)13-6-2-3-7-14(13)17(19)21/h1-8H,9-10H2
InChIKeyWBZXUIUTQRACSG-UHFFFAOYSA-N
XLogP2.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile
CID 114513535
(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2409384
2-[2-(2-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 934440
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
CID 61238278
2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 99831528
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
2-[3-(2-oxo-1-pyridinyl)propoxy]benzonitrile
CID 43289161
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-(3-chloropropoxy)benzonitrile
CID 14407183
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile (CID 934406) is 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile?
The InChIKey is WBZXUIUTQRACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c18-11-12-5-1-4-8-15(12)22-10-9-19-16(20)13-6-2-3-7-14(13)17(19)21/h1-8H,9-10H2.
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile?
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile has a molecular weight of 292.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 934406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).