5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

C14H15ClN2O2 — CID 110448642

IUPAC5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCCC(CO)N1C(=O)c2c(ccc(Cl)c2C)C1C#N
InChIInChI=1S/C14H15ClN2O2/c1-3-9(7-18)17-12(6-16)10-4-5-11(15)8(2)13(10)14(17)19/h4-5,9,12,18H,3,7H2,1-2H3
InChIKeyQFEPYQXUGPFJAH-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.44
Rot. Bonds3

About 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448642) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448642
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCCC(CO)N1C(=O)c2c(ccc(Cl)c2C)C1C#N
InChIInChI=1S/C14H15ClN2O2/c1-3-9(7-18)17-12(6-16)10-4-5-11(15)8(2)13(10)14(17)19/h4-5,9,12,18H,3,7H2,1-2H3
InChIKeyQFEPYQXUGPFJAH-UHFFFAOYSA-N
XLogP2.44
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448642) is 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is CCC(CO)N1C(=O)c2c(ccc(Cl)c2C)C1C#N.
What is the InChIKey of 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is QFEPYQXUGPFJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-9(7-18)17-12(6-16)10-4-5-11(15)8(2)13(10)14(17)19/h4-5,9,12,18H,3,7H2,1-2H3.
What are the key properties of 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 278.74 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-hydroxybutan-2-yl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).