5-nitro-2-(phenoxymethyl)-1,3-benzoxazole

C14H10N2O4 — CID 11737301

IUPAC5-nitro-2-(phenoxymethyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(COc3ccccc3)nc2c1
InChIInChI=1S/C14H10N2O4/c17-16(18)10-6-7-13-12(8-10)15-14(20-13)9-19-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyUOQGJDSXKKCSPL-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.32
Rot. Bonds4

About 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole

5-nitro-2-(phenoxymethyl)-1,3-benzoxazole (PubChem CID 11737301) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-nitro-2-(phenoxymethyl)-1,3-benzoxazole
PubChem CID11737301
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name5-nitro-2-(phenoxymethyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(COc3ccccc3)nc2c1
InChIInChI=1S/C14H10N2O4/c17-16(18)10-6-7-13-12(8-10)15-14(20-13)9-19-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyUOQGJDSXKKCSPL-UHFFFAOYSA-N
XLogP3.32
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole?
The IUPAC name of 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole (CID 11737301) is 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole?
The canonical SMILES for 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(COc3ccccc3)nc2c1.
What is the InChIKey of 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole?
The InChIKey is UOQGJDSXKKCSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-16(18)10-6-7-13-12(8-10)15-14(20-13)9-19-11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole?
5-nitro-2-(phenoxymethyl)-1,3-benzoxazole has a molecular weight of 270.24 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(phenoxymethyl)-1,3-benzoxazole is sourced from PubChem (CID 11737301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).