5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

C18H16ClN3O — CID 110448676

IUPAC5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1c(Cl)ccc2c1C(=O)N(c1ccc(N(C)C)cc1)C2C#N
InChIInChI=1S/C18H16ClN3O/c1-11-15(19)9-8-14-16(10-20)22(18(23)17(11)14)13-6-4-12(5-7-13)21(2)3/h4-9,16H,1-3H3
InChIKeyCEIBSFUZASGXHM-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.94
Rot. Bonds2

About 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448676) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448676
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1c(Cl)ccc2c1C(=O)N(c1ccc(N(C)C)cc1)C2C#N
InChIInChI=1S/C18H16ClN3O/c1-11-15(19)9-8-14-16(10-20)22(18(23)17(11)14)13-6-4-12(5-7-13)21(2)3/h4-9,16H,1-3H3
InChIKeyCEIBSFUZASGXHM-UHFFFAOYSA-N
XLogP3.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448676) is 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is Cc1c(Cl)ccc2c1C(=O)N(c1ccc(N(C)C)cc1)C2C#N.
What is the InChIKey of 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is CEIBSFUZASGXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-11-15(19)9-8-14-16(10-20)22(18(23)17(11)14)13-6-4-12(5-7-13)21(2)3/h4-9,16H,1-3H3.
What are the key properties of 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 325.80 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).