1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium

C8H7N3O3 — CID 58667120

IUPAC1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium
SMILESC[N+]([O-])=NOc1nc2ccccc2o1
InChIInChI=1S/C8H7N3O3/c1-11(12)10-14-8-9-6-4-2-3-5-7(6)13-8/h2-5H,1H3
InChIKeyKOAZLNNTSCCWCK-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.71
Rot. Bonds2

About 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium

1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium (PubChem CID 58667120) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium.

Molecular Properties

Compound Name1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium
PubChem CID58667120
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium
SMILESC[N+]([O-])=NOc1nc2ccccc2o1
InChIInChI=1S/C8H7N3O3/c1-11(12)10-14-8-9-6-4-2-3-5-7(6)13-8/h2-5H,1H3
InChIKeyKOAZLNNTSCCWCK-UHFFFAOYSA-N
XLogP1.71
TPSA73.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propoxy-1,3-benzoxazole
CID 23395170
2-(2-methylpropoxy)-1,3-benzoxazole
CID 122485672
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
2-pentoxy-1,3-benzoxazole
CID 175319075
1,3-benzoxazol-2-yl propanoate
CID 57266328
2-(1-phenylethoxy)-1,3-benzoxazole
CID 13127042
2-ethyl-1,3-benzoxazole
CID 23239
1,3-benzoxazol-2-yl(trimethyl)silane
CID 12934592
2-methyl-1,3-benzoxazole;hydroiodide
CID 173239449
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
1,3-benzoxazol-2-yl(methyl)diazene
CID 123718607
1,3-benzoxazol-2-yl 2-phenylpropanoate
CID 174538916

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium?
The IUPAC name of 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium (CID 58667120) is 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium.
What is the SMILES notation for 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium?
The canonical SMILES for 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium is C[N+]([O-])=NOc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium?
The InChIKey is KOAZLNNTSCCWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-11(12)10-14-8-9-6-4-2-3-5-7(6)13-8/h2-5H,1H3.
What are the key properties of 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium?
1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium has a molecular weight of 193.16 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium is sourced from PubChem (CID 58667120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).