2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid

C13H11NO5 — CID 15644559

IUPAC2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
SMILESC=C(CC(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)O
InChIInChI=1S/C13H11NO5/c1-7(12(16)17)5-10(15)8-3-4-9-11(6-8)19-13(18)14(9)2/h3-4,6H,1,5H2,2H3,(H,16,17)
InChIKeyMCJSGKUIKBMQRK-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.35
Rot. Bonds4

About 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid

2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid (PubChem CID 15644559) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
PubChem CID15644559
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
SMILESC=C(CC(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)O
InChIInChI=1S/C13H11NO5/c1-7(12(16)17)5-10(15)8-3-4-9-11(6-8)19-13(18)14(9)2/h3-4,6H,1,5H2,2H3,(H,16,17)
InChIKeyMCJSGKUIKBMQRK-UHFFFAOYSA-N
XLogP1.35
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The IUPAC name of 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid (CID 15644559) is 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid is C=C(CC(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)O.
What is the InChIKey of 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The InChIKey is MCJSGKUIKBMQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-7(12(16)17)5-10(15)8-3-4-9-11(6-8)19-13(18)14(9)2/h3-4,6H,1,5H2,2H3,(H,16,17).
What are the key properties of 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid has a molecular weight of 261.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15644559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).