3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide

C22H13Cl2N3O — CID 2358663

IUPAC3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide
SMILESN#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H13Cl2N3O/c23-19-10-7-15(11-20(19)24)22(28)26-21-18-4-2-1-3-16(18)13-27(21)17-8-5-14(12-25)6-9-17/h1-11H,13H2/b26-21+
InChIKeyXFSQPXVGHSTGBW-YYADALCUSA-N
MW406.27 g/mol
LogP5.47
Rot. Bonds2

About 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide

3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide (PubChem CID 2358663) has the molecular formula C22H13Cl2N3O and a molecular weight of 406.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide
PubChem CID2358663
Molecular FormulaC22H13Cl2N3O
Molecular Weight406.27 g/mol
Exact Mass405.04
IUPAC Name3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide
SMILESN#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H13Cl2N3O/c23-19-10-7-15(11-20(19)24)22(28)26-21-18-4-2-1-3-16(18)13-27(21)17-8-5-14(12-25)6-9-17/h1-11H,13H2/b26-21+
InChIKeyXFSQPXVGHSTGBW-YYADALCUSA-N
XLogP5.47
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide (CID 2358663) is 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide is N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide?
The InChIKey is XFSQPXVGHSTGBW-YYADALCUSA-N. The full InChI is InChI=1S/C22H13Cl2N3O/c23-19-10-7-15(11-20(19)24)22(28)26-21-18-4-2-1-3-16(18)13-27(21)17-8-5-14(12-25)6-9-17/h1-11H,13H2/b26-21+.
What are the key properties of 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide?
3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide has a molecular weight of 406.27 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide is sourced from PubChem (CID 2358663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).