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

C16H9ClN2O2 — CID 18424081

IUPAC3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cl)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9ClN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7H,9H2
InChIKeyCFISLONOVDWMSC-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.01
Rot. Bonds2

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

3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile (PubChem CID 18424081) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
PubChem CID18424081
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cl)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9ClN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7H,9H2
InChIKeyCFISLONOVDWMSC-UHFFFAOYSA-N
XLogP3.01
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
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-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile (CID 18424081) is 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile is N#Cc1cccc(Cl)c1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The InChIKey is CFISLONOVDWMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7H,9H2.
What are the key properties of 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile has a molecular weight of 296.71 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 18424081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).