2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C19H16N2O4 — CID 11169020

IUPAC2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H16N2O4/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)22)21-18(23)13-5-3-4-6-14(13)19(21)24/h1,7-8,10H,3-6,9,11H2
InChIKeyMZRQAUFRLWLFIR-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.79
Rot. Bonds2

About 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 11169020) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID11169020
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H16N2O4/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)22)21-18(23)13-5-3-4-6-14(13)19(21)24/h1,7-8,10H,3-6,9,11H2
InChIKeyMZRQAUFRLWLFIR-UHFFFAOYSA-N
XLogP1.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 11169020) is 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is C#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21.
What is the InChIKey of 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is MZRQAUFRLWLFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)22)21-18(23)13-5-3-4-6-14(13)19(21)24/h1,7-8,10H,3-6,9,11H2.
What are the key properties of 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 336.35 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11169020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).