2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione

C16H10N4O3 — CID 740917

IUPAC2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)n1nnc2ccccc21
InChIInChI=1S/C16H10N4O3/c21-14(20-13-8-4-3-7-12(13)17-18-20)9-19-15(22)10-5-1-2-6-11(10)16(19)23/h1-8H,9H2
InChIKeyJYTGAERUVRBBCF-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.37
Rot. Bonds2

About 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 740917) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID740917
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)n1nnc2ccccc21
InChIInChI=1S/C16H10N4O3/c21-14(20-13-8-4-3-7-12(13)17-18-20)9-19-15(22)10-5-1-2-6-11(10)16(19)23/h1-8H,9H2
InChIKeyJYTGAERUVRBBCF-UHFFFAOYSA-N
XLogP1.37
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione (CID 740917) is 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(=O)n1nnc2ccccc21.
What is the InChIKey of 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is JYTGAERUVRBBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c21-14(20-13-8-4-3-7-12(13)17-18-20)9-19-15(22)10-5-1-2-6-11(10)16(19)23/h1-8H,9H2.
What are the key properties of 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 306.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 740917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).