4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile

C17H13Cl2N3O — CID 110449210

IUPAC4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc(N2C(=O)c3c(Cl)ccc(Cl)c3C2C#N)c1
InChIInChI=1S/C17H13Cl2N3O/c1-21(2)10-4-3-5-11(8-10)22-14(9-20)15-12(18)6-7-13(19)16(15)17(22)23/h3-8,14H,1-2H3
InChIKeyOZWZNUJRIAWVHR-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.28
Rot. Bonds2

About 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile

4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449210) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449210
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc(N2C(=O)c3c(Cl)ccc(Cl)c3C2C#N)c1
InChIInChI=1S/C17H13Cl2N3O/c1-21(2)10-4-3-5-11(8-10)22-14(9-20)15-12(18)6-7-13(19)16(15)17(22)23/h3-8,14H,1-2H3
InChIKeyOZWZNUJRIAWVHR-UHFFFAOYSA-N
XLogP4.28
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110449210) is 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile is CN(C)c1cccc(N2C(=O)c3c(Cl)ccc(Cl)c3C2C#N)c1.
What is the InChIKey of 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is OZWZNUJRIAWVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c1-21(2)10-4-3-5-11(8-10)22-14(9-20)15-12(18)6-7-13(19)16(15)17(22)23/h3-8,14H,1-2H3.
What are the key properties of 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 346.22 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).