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

C13H12Cl2N2O3 — CID 110449223

IUPAC4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCOCCO
InChIInChI=1S/C13H12Cl2N2O3/c14-8-5-9-11(7-16)17(1-3-20-4-2-18)13(19)12(9)10(15)6-8/h5-6,11,18H,1-4H2
InChIKeyUUAORQFYDZWTLA-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.02
Rot. Bonds5

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

4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449223) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449223
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCOCCO
InChIInChI=1S/C13H12Cl2N2O3/c14-8-5-9-11(7-16)17(1-3-20-4-2-18)13(19)12(9)10(15)6-8/h5-6,11,18H,1-4H2
InChIKeyUUAORQFYDZWTLA-UHFFFAOYSA-N
XLogP2.02
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449222
4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile
CID 110449224
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3699058
5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449238
(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41069789
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3821524
6-chloro-1-[2-(2-hydroxyethoxy)ethyl]indole-2,3-dione
CID 61357091
2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5052911
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 6177408
5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 154951958

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110449223) is 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is N#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCOCCO.
What is the InChIKey of 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is UUAORQFYDZWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c14-8-5-9-11(7-16)17(1-3-20-4-2-18)13(19)12(9)10(15)6-8/h5-6,11,18H,1-4H2.
What are the key properties of 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 315.16 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).