(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate

C9H8N2O4 — CID 10130491

IUPAC(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate
SMILESO=C(OCNO)c1ccc2ocnc2c1
InChIInChI=1S/C9H8N2O4/c12-9(15-5-11-13)6-1-2-8-7(3-6)10-4-14-8/h1-4,11,13H,5H2
InChIKeyNDHNYNUIZKZXKU-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.92
Rot. Bonds3

About (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate

(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate (PubChem CID 10130491) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate
PubChem CID10130491
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate
SMILESO=C(OCNO)c1ccc2ocnc2c1
InChIInChI=1S/C9H8N2O4/c12-9(15-5-11-13)6-1-2-8-7(3-6)10-4-14-8/h1-4,11,13H,5H2
InChIKeyNDHNYNUIZKZXKU-UHFFFAOYSA-N
XLogP0.92
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate?
The IUPAC name of (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate (CID 10130491) is (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate is O=C(OCNO)c1ccc2ocnc2c1.
What is the InChIKey of (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate?
The InChIKey is NDHNYNUIZKZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-9(15-5-11-13)6-1-2-8-7(3-6)10-4-14-8/h1-4,11,13H,5H2.
What are the key properties of (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate?
(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate has a molecular weight of 208.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10130491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).