2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione

C16H12N2O5 — CID 170908170

IUPAC2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione
SMILESC/C(=N\N1C(=O)c2ccccc2C1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H12N2O5/c1-8-7-12(19)13(16(22)23-8)9(2)17-18-14(20)10-5-3-4-6-11(10)15(18)21/h3-7,19H,1-2H3/b17-9+
InChIKeyYFQUXQJJHPNQLJ-RQZCQDPDSA-N
MW312.28 g/mol
LogP1.67
Rot. Bonds2

About 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione

2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione (PubChem CID 170908170) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione
PubChem CID170908170
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione
SMILESC/C(=N\N1C(=O)c2ccccc2C1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H12N2O5/c1-8-7-12(19)13(16(22)23-8)9(2)17-18-14(20)10-5-3-4-6-11(10)15(18)21/h3-7,19H,1-2H3/b17-9+
InChIKeyYFQUXQJJHPNQLJ-RQZCQDPDSA-N
XLogP1.67
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione (CID 170908170) is 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione is C/C(=N\N1C(=O)c2ccccc2C1=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione?
The InChIKey is YFQUXQJJHPNQLJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-8-7-12(19)13(16(22)23-8)9(2)17-18-14(20)10-5-3-4-6-11(10)15(18)21/h3-7,19H,1-2H3/b17-9+.
What are the key properties of 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione?
2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione has a molecular weight of 312.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 170908170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).