2,1-benzoxazole;(E)-but-2-enedioic acid

C11H9NO5 — CID 23368349

IUPAC2,1-benzoxazole;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2nocc2c1
InChIInChI=1S/C7H5NO.C4H4O4/c1-2-4-7-6(3-1)5-9-8-7;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXEMAVTRHQUSZQX-WLHGVMLRSA-N
MW235.20 g/mol
LogP1.54
Rot. Bonds2

About 2,1-benzoxazole;(E)-but-2-enedioic acid

2,1-benzoxazole;(E)-but-2-enedioic acid (PubChem CID 23368349) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2,1-benzoxazole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2,1-benzoxazole;(E)-but-2-enedioic acid
PubChem CID23368349
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Name2,1-benzoxazole;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2nocc2c1
InChIInChI=1S/C7H5NO.C4H4O4/c1-2-4-7-6(3-1)5-9-8-7;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXEMAVTRHQUSZQX-WLHGVMLRSA-N
XLogP1.54
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,1-benzoxazole;(E)-but-2-enedioic acid?
The IUPAC name of 2,1-benzoxazole;(E)-but-2-enedioic acid (CID 23368349) is 2,1-benzoxazole;(E)-but-2-enedioic acid.
What is the SMILES notation for 2,1-benzoxazole;(E)-but-2-enedioic acid?
The canonical SMILES for 2,1-benzoxazole;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc2nocc2c1.
What is the InChIKey of 2,1-benzoxazole;(E)-but-2-enedioic acid?
The InChIKey is XEMAVTRHQUSZQX-WLHGVMLRSA-N. The full InChI is InChI=1S/C7H5NO.C4H4O4/c1-2-4-7-6(3-1)5-9-8-7;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2,1-benzoxazole;(E)-but-2-enedioic acid?
2,1-benzoxazole;(E)-but-2-enedioic acid has a molecular weight of 235.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxazole;(E)-but-2-enedioic acid is sourced from PubChem (CID 23368349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).