5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile

C13H12Cl2N2O3 — CID 110449238

IUPAC5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOC(CN1C(=O)c2cc(Cl)cc(Cl)c2C1C#N)OC
InChIInChI=1S/C13H12Cl2N2O3/c1-19-11(20-2)6-17-10(5-16)12-8(13(17)18)3-7(14)4-9(12)15/h3-4,10-11H,6H2,1-2H3
InChIKeyJPMSUFFIQDLBOX-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.63
Rot. Bonds4

About 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile

5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449238) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449238
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOC(CN1C(=O)c2cc(Cl)cc(Cl)c2C1C#N)OC
InChIInChI=1S/C13H12Cl2N2O3/c1-19-11(20-2)6-17-10(5-16)12-8(13(17)18)3-7(14)4-9(12)15/h3-4,10-11H,6H2,1-2H3
InChIKeyJPMSUFFIQDLBOX-UHFFFAOYSA-N
XLogP2.63
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448981
2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448963
N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
CID 110449019
4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449223
4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449222
5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449014
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449045
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 1397507
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile
CID 110449224

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110449238) is 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is COC(CN1C(=O)c2cc(Cl)cc(Cl)c2C1C#N)OC.
What is the InChIKey of 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is JPMSUFFIQDLBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-19-11(20-2)6-17-10(5-16)12-8(13(17)18)3-7(14)4-9(12)15/h3-4,10-11H,6H2,1-2H3.
What are the key properties of 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 315.16 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).