2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile

C12H12N2O3 — CID 110448248

IUPAC2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc2c1C(=O)N(CCO)C2C#N
InChIInChI=1S/C12H12N2O3/c1-17-10-4-2-3-8-9(7-13)14(5-6-15)12(16)11(8)10/h2-4,9,15H,5-6H2,1H3
InChIKeyQXJGRIRWVHVNAG-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.71
Rot. Bonds3

About 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile

2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448248) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448248
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc2c1C(=O)N(CCO)C2C#N
InChIInChI=1S/C12H12N2O3/c1-17-10-4-2-3-8-9(7-13)14(5-6-15)12(16)11(8)10/h2-4,9,15H,5-6H2,1H3
InChIKeyQXJGRIRWVHVNAG-UHFFFAOYSA-N
XLogP0.71
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244
4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448294
2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449479
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448104
4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448305
2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448057
(3R)-3-hydroxy-7-methoxy-2-methyl-3H-isoindol-1-one
CID 820535
2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448130
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448612
4,6-dichloro-2-[2-(2-hydroxyethoxy)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449223

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448248) is 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1cccc2c1C(=O)N(CCO)C2C#N.
What is the InChIKey of 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is QXJGRIRWVHVNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-10-4-2-3-8-9(7-13)14(5-6-15)12(16)11(8)10/h2-4,9,15H,5-6H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 232.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).