(4E)-4-methoxyimino-2,1-benzoxazol-5-one

C8H6N2O3 — CID 6375505

IUPAC(4E)-4-methoxyimino-2,1-benzoxazol-5-one
SMILESCO/N=C1/C(=O)C=Cc2nocc21
InChIInChI=1S/C8H6N2O3/c1-12-10-8-5-4-13-9-6(5)2-3-7(8)11/h2-4H,1H3/b10-8+
InChIKeyACCNYZCZEZQLEK-CSKARUKUSA-N
MW178.15 g/mol
LogP0.62
Rot. Bonds1

About (4E)-4-methoxyimino-2,1-benzoxazol-5-one

(4E)-4-methoxyimino-2,1-benzoxazol-5-one (PubChem CID 6375505) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is (4E)-4-methoxyimino-2,1-benzoxazol-5-one.

Molecular Properties

Compound Name(4E)-4-methoxyimino-2,1-benzoxazol-5-one
PubChem CID6375505
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name(4E)-4-methoxyimino-2,1-benzoxazol-5-one
SMILESCO/N=C1/C(=O)C=Cc2nocc21
InChIInChI=1S/C8H6N2O3/c1-12-10-8-5-4-13-9-6(5)2-3-7(8)11/h2-4H,1H3/b10-8+
InChIKeyACCNYZCZEZQLEK-CSKARUKUSA-N
XLogP0.62
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', '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 (4E)-4-methoxyimino-2,1-benzoxazol-5-one?
The IUPAC name of (4E)-4-methoxyimino-2,1-benzoxazol-5-one (CID 6375505) is (4E)-4-methoxyimino-2,1-benzoxazol-5-one.
What is the SMILES notation for (4E)-4-methoxyimino-2,1-benzoxazol-5-one?
The canonical SMILES for (4E)-4-methoxyimino-2,1-benzoxazol-5-one is CO/N=C1/C(=O)C=Cc2nocc21.
What is the InChIKey of (4E)-4-methoxyimino-2,1-benzoxazol-5-one?
The InChIKey is ACCNYZCZEZQLEK-CSKARUKUSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-12-10-8-5-4-13-9-6(5)2-3-7(8)11/h2-4H,1H3/b10-8+.
What are the key properties of (4E)-4-methoxyimino-2,1-benzoxazol-5-one?
(4E)-4-methoxyimino-2,1-benzoxazol-5-one has a molecular weight of 178.15 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methoxyimino-2,1-benzoxazol-5-one is sourced from PubChem (CID 6375505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).