2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile

C15H17ClN2O3 — CID 68690744

IUPAC2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile
SMILESCCOC(OCC)C(C#N)N1Cc2cccc(Cl)c2C1=O
InChIInChI=1S/C15H17ClN2O3/c1-3-20-15(21-4-2)12(8-17)18-9-10-6-5-7-11(16)13(10)14(18)19/h5-7,12,15H,3-4,9H2,1-2H3
InChIKeyIFXMIKFKUBDOGI-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.59
Rot. Bonds6

About 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile

2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile (PubChem CID 68690744) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile.

Molecular Properties

Compound Name2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile
PubChem CID68690744
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile
SMILESCCOC(OCC)C(C#N)N1Cc2cccc(Cl)c2C1=O
InChIInChI=1S/C15H17ClN2O3/c1-3-20-15(21-4-2)12(8-17)18-9-10-6-5-7-11(16)13(10)14(18)19/h5-7,12,15H,3-4,9H2,1-2H3
InChIKeyIFXMIKFKUBDOGI-UHFFFAOYSA-N
XLogP2.59
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile?
The IUPAC name of 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile (CID 68690744) is 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile.
What is the SMILES notation for 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile?
The canonical SMILES for 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile is CCOC(OCC)C(C#N)N1Cc2cccc(Cl)c2C1=O.
What is the InChIKey of 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile?
The InChIKey is IFXMIKFKUBDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-3-20-15(21-4-2)12(8-17)18-9-10-6-5-7-11(16)13(10)14(18)19/h5-7,12,15H,3-4,9H2,1-2H3.
What are the key properties of 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile?
2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile has a molecular weight of 308.77 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-oxo-1H-isoindol-2-yl)-3,3-diethoxypropanenitrile is sourced from PubChem (CID 68690744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).