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

C13H13Cl2N3O — CID 110449171

IUPAC4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCN1C(=O)c2c(Cl)ccc(Cl)c2C1C#N
InChIInChI=1S/C13H13Cl2N3O/c1-17(2)5-6-18-10(7-16)11-8(14)3-4-9(15)12(11)13(18)19/h3-4,10H,5-6H2,1-2H3
InChIKeyNDOLLEOROPVKTF-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.58
Rot. Bonds3

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

4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449171) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449171
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCN1C(=O)c2c(Cl)ccc(Cl)c2C1C#N
InChIInChI=1S/C13H13Cl2N3O/c1-17(2)5-6-18-10(7-16)11-8(14)3-4-9(15)12(11)13(18)19/h3-4,10H,5-6H2,1-2H3
InChIKeyNDOLLEOROPVKTF-UHFFFAOYSA-N
XLogP2.58
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448403
4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449210
N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
CID 110449019
2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448963
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448130
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449238
5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448676

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110449171) is 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is CN(C)CCN1C(=O)c2c(Cl)ccc(Cl)c2C1C#N.
What is the InChIKey of 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is NDOLLEOROPVKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-17(2)5-6-18-10(7-16)11-8(14)3-4-9(15)12(11)13(18)19/h3-4,10H,5-6H2,1-2H3.
What are the key properties of 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 298.17 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).