N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide

C8H6N2O3 — CID 3291848

IUPACN-methyl-5-oxo-2,1-benzoxazol-4-imine oxide
SMILESC[N+]([O-])=C1C(=O)C=Cc2nocc21
InChIInChI=1S/C8H6N2O3/c1-10(12)8-5-4-13-9-6(5)2-3-7(8)11/h2-4H,1H3
InChIKeyZSJLXPBDNUJYNX-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.20
Rot. Bonds

About N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide

N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide (PubChem CID 3291848) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide.

Molecular Properties

Compound NameN-methyl-5-oxo-2,1-benzoxazol-4-imine oxide
PubChem CID3291848
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC NameN-methyl-5-oxo-2,1-benzoxazol-4-imine oxide
SMILESC[N+]([O-])=C1C(=O)C=Cc2nocc21
InChIInChI=1S/C8H6N2O3/c1-10(12)8-5-4-13-9-6(5)2-3-7(8)11/h2-4H,1H3
InChIKeyZSJLXPBDNUJYNX-UHFFFAOYSA-N
XLogP0.20
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide?
The IUPAC name of N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide (CID 3291848) is N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide.
What is the SMILES notation for N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide?
The canonical SMILES for N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide is C[N+]([O-])=C1C(=O)C=Cc2nocc21.
What is the InChIKey of N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide?
The InChIKey is ZSJLXPBDNUJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-10(12)8-5-4-13-9-6(5)2-3-7(8)11/h2-4H,1H3.
What are the key properties of N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide?
N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide has a molecular weight of 178.15 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-oxo-2,1-benzoxazol-4-imine oxide is sourced from PubChem (CID 3291848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).