4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile

C18H14N2O3 — CID 18960990

IUPAC4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O3/c19-12-13-6-8-14(9-7-13)23-11-3-10-20-17(21)15-4-1-2-5-16(15)18(20)22/h1-2,4-9H,3,10-11H2
InChIKeyJVSQQQCDNYRHHK-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.62
Rot. Bonds5

About 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile

4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile (PubChem CID 18960990) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
PubChem CID18960990
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O3/c19-12-13-6-8-14(9-7-13)23-11-3-10-20-17(21)15-4-1-2-5-16(15)18(20)22/h1-2,4-9H,3,10-11H2
InChIKeyJVSQQQCDNYRHHK-UHFFFAOYSA-N
XLogP2.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide
CID 2372181
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 118759856
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile (CID 18960990) is 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile?
The InChIKey is JVSQQQCDNYRHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c19-12-13-6-8-14(9-7-13)23-11-3-10-20-17(21)15-4-1-2-5-16(15)18(20)22/h1-2,4-9H,3,10-11H2.
What are the key properties of 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile?
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile has a molecular weight of 306.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile is sourced from PubChem (CID 18960990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).