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

C16H10N2O2 — CID 854235

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H10N2O2/c17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,10H2
InChIKeyPAKQBGKIYWXTMG-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.35
Rot. Bonds2

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

4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile (PubChem CID 854235) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
PubChem CID854235
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H10N2O2/c17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,10H2
InChIKeyPAKQBGKIYWXTMG-UHFFFAOYSA-N
XLogP2.35
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile (CID 854235) is 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The InChIKey is PAKQBGKIYWXTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,10H2.
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile has a molecular weight of 262.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 854235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).