2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile

C13H13F2N3O — CID 110448403

IUPAC2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCN1C(=O)c2c(F)cc(F)cc2C1C#N
InChIInChI=1S/C13H13F2N3O/c1-17(2)3-4-18-11(7-16)9-5-8(14)6-10(15)12(9)13(18)19/h5-6,11H,3-4H2,1-2H3
InChIKeyDHEAGNBESTZPRQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.55
Rot. Bonds3

About 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile

2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448403) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448403
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCN1C(=O)c2c(F)cc(F)cc2C1C#N
InChIInChI=1S/C13H13F2N3O/c1-17(2)3-4-18-11(7-16)9-5-8(14)6-10(15)12(9)13(18)19/h5-6,11H,3-4H2,1-2H3
InChIKeyDHEAGNBESTZPRQ-UHFFFAOYSA-N
XLogP1.55
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448415
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449171
2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448130
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448584
2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448963
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449222
5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile (CID 110448403) is 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile is CN(C)CCN1C(=O)c2c(F)cc(F)cc2C1C#N.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is DHEAGNBESTZPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-17(2)3-4-18-11(7-16)9-5-8(14)6-10(15)12(9)13(18)19/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile?
2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 265.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).