4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione

C13H10NO4P — CID 139644569

IUPAC4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2C1=C/COPO/C=C\1
InChIInChI=1S/C13H10NO4P/c15-12-10-3-1-2-9(11(10)13(16)14-12)8-4-6-17-19-18-7-5-8/h1-6,19H,7H2,(H,14,15,16)/b6-4-,8-5+
InChIKeyINDODPRSTFXROU-QXMOYCCXSA-N
MW275.20 g/mol
LogP2.02
Rot. Bonds1

About 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione

4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione (PubChem CID 139644569) has the molecular formula C13H10NO4P and a molecular weight of 275.20 g/mol. Its IUPAC name is 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione
PubChem CID139644569
Molecular FormulaC13H10NO4P
Molecular Weight275.20 g/mol
Exact Mass275.03
IUPAC Name4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2C1=C/COPO/C=C\1
InChIInChI=1S/C13H10NO4P/c15-12-10-3-1-2-9(11(10)13(16)14-12)8-4-6-17-19-18-7-5-8/h1-6,19H,7H2,(H,14,15,16)/b6-4-,8-5+
InChIKeyINDODPRSTFXROU-QXMOYCCXSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione with MolForge

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Related Compounds

4-(cyclobuten-1-yl)isoindole-1,3-dione
CID 158098721
4-pyridin-4-ylisoindole-1,3-dione
CID 152780944
4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione
CID 21403125
hydrazine;4-hydroxyisoindole-1,3-dione
CID 172812376
4-cyclopropylisoindole-1,3-dione
CID 54298107
4-[2-(cyclohexen-1-yl)phenyl]isoindole-1,3-dione
CID 138377141
4-(methyldisulfanyl)isoindole-1,3-dione
CID 87696056
4-(2-phenylethynyl)isoindole-1,3-dione
CID 18322647
4-[3-(1,3-dioxoisoindol-4-yl)-2,4-dimethylphenyl]isoindole-1,3-dione
CID 142702251
4-nitroisoindole-1,3-dione
CID 11779
4-methylsulfinylisoindole-1,3-dione
CID 174315291
5-aminoisoquinoline-1,3,4-trione
CID 163708538

Frequently Asked Questions

What is the IUPAC name of 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione?
The IUPAC name of 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione (CID 139644569) is 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione?
The canonical SMILES for 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione is O=C1NC(=O)c2c1cccc2C1=C/COPO/C=C\1.
What is the InChIKey of 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione?
The InChIKey is INDODPRSTFXROU-QXMOYCCXSA-N. The full InChI is InChI=1S/C13H10NO4P/c15-12-10-3-1-2-9(11(10)13(16)14-12)8-4-6-17-19-18-7-5-8/h1-6,19H,7H2,(H,14,15,16)/b6-4-,8-5+.
What are the key properties of 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione?
4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione has a molecular weight of 275.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E,7Z)-4H-1,3,2-dioxaphosphocin-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 139644569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).