4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile

C18H17N3O2 — CID 71935506

IUPAC4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCNc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C18H17N3O2/c19-11-13-2-6-16(7-3-13)23-9-1-8-20-15-5-4-14-12-21-18(22)17(14)10-15/h2-7,10,20H,1,8-9,12H2,(H,21,22)
InChIKeyMPSIGVJWDLDGNA-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.68
Rot. Bonds6

About 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile

4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile (PubChem CID 71935506) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile
PubChem CID71935506
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCNc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C18H17N3O2/c19-11-13-2-6-16(7-3-13)23-9-1-8-20-15-5-4-14-12-21-18(22)17(14)10-15/h2-7,10,20H,1,8-9,12H2,(H,21,22)
InChIKeyMPSIGVJWDLDGNA-UHFFFAOYSA-N
XLogP2.68
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile (CID 71935506) is 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile is N#Cc1ccc(OCCCNc2ccc3c(c2)C(=O)NC3)cc1.
What is the InChIKey of 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile?
The InChIKey is MPSIGVJWDLDGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-11-13-2-6-16(7-3-13)23-9-1-8-20-15-5-4-14-12-21-18(22)17(14)10-15/h2-7,10,20H,1,8-9,12H2,(H,21,22).
What are the key properties of 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile?
4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile has a molecular weight of 307.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 71935506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).