7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one

C15H15NO4 — CID 134817025

IUPAC7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one
SMILESCC(=O)/C(C)=N/OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C15H15NO4/c1-9-4-5-13-12(7-15(18)20-14(13)6-9)8-19-16-10(2)11(3)17/h4-7H,8H2,1-3H3/b16-10+
InChIKeyMOWRRJFEHPTRDJ-MHWRWJLKSA-N
MW273.29 g/mol
LogP2.58
Rot. Bonds4

About 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one

7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one (PubChem CID 134817025) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one
PubChem CID134817025
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one
SMILESCC(=O)/C(C)=N/OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C15H15NO4/c1-9-4-5-13-12(7-15(18)20-14(13)6-9)8-19-16-10(2)11(3)17/h4-7H,8H2,1-3H3/b16-10+
InChIKeyMOWRRJFEHPTRDJ-MHWRWJLKSA-N
XLogP2.58
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one (CID 134817025) is 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one is CC(=O)/C(C)=N/OCc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one?
The InChIKey is MOWRRJFEHPTRDJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15NO4/c1-9-4-5-13-12(7-15(18)20-14(13)6-9)8-19-16-10(2)11(3)17/h4-7H,8H2,1-3H3/b16-10+.
What are the key properties of 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one?
7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one has a molecular weight of 273.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]chromen-2-one is sourced from PubChem (CID 134817025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).