methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate

C14H13NO5 — CID 135707429

IUPACmethyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C(\C)C1=C(O)COC1=O
InChIInChI=1S/C14H13NO5/c1-8(12-11(16)7-20-14(12)18)15-10-6-4-3-5-9(10)13(17)19-2/h3-6,16H,7H2,1-2H3/b15-8+
InChIKeyIQANASKBTALHCA-OVCLIPMQSA-N
MW275.26 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate

methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate (PubChem CID 135707429) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate
PubChem CID135707429
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C(\C)C1=C(O)COC1=O
InChIInChI=1S/C14H13NO5/c1-8(12-11(16)7-20-14(12)18)15-10-6-4-3-5-9(10)13(17)19-2/h3-6,16H,7H2,1-2H3/b15-8+
InChIKeyIQANASKBTALHCA-OVCLIPMQSA-N
XLogP1.93
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate?
The IUPAC name of methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate (CID 135707429) is methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate.
What is the SMILES notation for methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate?
The canonical SMILES for methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate is COC(=O)c1ccccc1/N=C(\C)C1=C(O)COC1=O.
What is the InChIKey of methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate?
The InChIKey is IQANASKBTALHCA-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8(12-11(16)7-20-14(12)18)15-10-6-4-3-5-9(10)13(17)19-2/h3-6,16H,7H2,1-2H3/b15-8+.
What are the key properties of methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate?
methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate has a molecular weight of 275.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate is sourced from PubChem (CID 135707429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).