2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile

C16H10N2O3 — CID 168519413

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile
SMILESCc1c(O)ccc(C#N)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10N2O3/c1-9-13(19)7-6-10(8-17)14(9)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,1H3
InChIKeyFSVWPTUMRKXVGH-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.37
Rot. Bonds1

About 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile

2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile (PubChem CID 168519413) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile
PubChem CID168519413
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile
SMILESCc1c(O)ccc(C#N)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10N2O3/c1-9-13(19)7-6-10(8-17)14(9)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,1H3
InChIKeyFSVWPTUMRKXVGH-UHFFFAOYSA-N
XLogP2.37
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile (CID 168519413) is 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile is Cc1c(O)ccc(C#N)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile?
The InChIKey is FSVWPTUMRKXVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c1-9-13(19)7-6-10(8-17)14(9)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile?
2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile has a molecular weight of 278.27 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile is sourced from PubChem (CID 168519413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).