3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile

C15H7ClN2O2 — CID 107808280

IUPAC3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C15H7ClN2O2/c16-12-7-9(8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H
InChIKeyAQPZGVAAFOQZCJ-UHFFFAOYSA-N
MW282.69 g/mol
LogP3.01
Rot. Bonds1

About 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile

3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile (PubChem CID 107808280) has the molecular formula C15H7ClN2O2 and a molecular weight of 282.69 g/mol. Its IUPAC name is 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
PubChem CID107808280
Molecular FormulaC15H7ClN2O2
Molecular Weight282.69 g/mol
Exact Mass282.02
IUPAC Name3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C15H7ClN2O2/c16-12-7-9(8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H
InChIKeyAQPZGVAAFOQZCJ-UHFFFAOYSA-N
XLogP3.01
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 53.01
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 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile (CID 107808280) is 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile is N#Cc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
The InChIKey is AQPZGVAAFOQZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClN2O2/c16-12-7-9(8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H.
What are the key properties of 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile?
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile has a molecular weight of 282.69 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile is sourced from PubChem (CID 107808280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).