2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile

C16H11N3O2 — CID 28601545

IUPAC2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile
SMILESCN1C(=O)c2ccc(Nc3ccccc3C#N)cc2C1=O
InChIInChI=1S/C16H11N3O2/c1-19-15(20)12-7-6-11(8-13(12)16(19)21)18-14-5-3-2-4-10(14)9-17/h2-8,18H,1H3
InChIKeyKLUZKGJTDDZBFV-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.53
Rot. Bonds2

About 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile

2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile (PubChem CID 28601545) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile
PubChem CID28601545
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile
SMILESCN1C(=O)c2ccc(Nc3ccccc3C#N)cc2C1=O
InChIInChI=1S/C16H11N3O2/c1-19-15(20)12-7-6-11(8-13(12)16(19)21)18-14-5-3-2-4-10(14)9-17/h2-8,18H,1H3
InChIKeyKLUZKGJTDDZBFV-UHFFFAOYSA-N
XLogP2.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.53
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-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile?
The IUPAC name of 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile (CID 28601545) is 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile?
The canonical SMILES for 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile is CN1C(=O)c2ccc(Nc3ccccc3C#N)cc2C1=O.
What is the InChIKey of 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile?
The InChIKey is KLUZKGJTDDZBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-19-15(20)12-7-6-11(8-13(12)16(19)21)18-14-5-3-2-4-10(14)9-17/h2-8,18H,1H3.
What are the key properties of 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile?
2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile is sourced from PubChem (CID 28601545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).