N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

C16H14N2O6 — CID 135616092

IUPACN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H14N2O6/c1-8-5-11(19)14(16(21)24-8)9(2)17-18-15(20)10-3-4-12-13(6-10)23-7-22-12/h3-6,19H,7H2,1-2H3,(H,18,20)/b17-9+
InChIKeyOQOFGARLFRWZQY-RQZCQDPDSA-N
MW330.30 g/mol
LogP1.54
Rot. Bonds3

About N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135616092) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135616092
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H14N2O6/c1-8-5-11(19)14(16(21)24-8)9(2)17-18-15(20)10-3-4-12-13(6-10)23-7-22-12/h3-6,19H,7H2,1-2H3,(H,18,20)/b17-9+
InChIKeyOQOFGARLFRWZQY-RQZCQDPDSA-N
XLogP1.54
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
CID 135679501
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233032
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 42991318
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135616092) is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1c(O)cc(C)oc1=O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OQOFGARLFRWZQY-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-8-5-11(19)14(16(21)24-8)9(2)17-18-15(20)10-3-4-12-13(6-10)23-7-22-12/h3-6,19H,7H2,1-2H3,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 330.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135616092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).