6-nitro-1,3-benzoxazole

C7H4N2O3 — CID 2794803

IUPAC6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2ncoc2c1
InChIInChI=1S/C7H4N2O3/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
InChIKeyNNESGHWUVLNAML-UHFFFAOYSA-N
MW164.12 g/mol
LogP1.74
Rot. Bonds1

About 6-nitro-1,3-benzoxazole

6-nitro-1,3-benzoxazole (PubChem CID 2794803) has the molecular formula C7H4N2O3 and a molecular weight of 164.12 g/mol. Its IUPAC name is 6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name6-nitro-1,3-benzoxazole
PubChem CID2794803
Molecular FormulaC7H4N2O3
Molecular Weight164.12 g/mol
Exact Mass164.02
IUPAC Name6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2ncoc2c1
InChIInChI=1S/C7H4N2O3/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
InChIKeyNNESGHWUVLNAML-UHFFFAOYSA-N
XLogP1.74
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-nitro-1,3-benzoxazole?
The IUPAC name of 6-nitro-1,3-benzoxazole (CID 2794803) is 6-nitro-1,3-benzoxazole.
What is the SMILES notation for 6-nitro-1,3-benzoxazole?
The canonical SMILES for 6-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2ncoc2c1.
What is the InChIKey of 6-nitro-1,3-benzoxazole?
The InChIKey is NNESGHWUVLNAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H.
What are the key properties of 6-nitro-1,3-benzoxazole?
6-nitro-1,3-benzoxazole has a molecular weight of 164.12 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzoxazole is sourced from PubChem (CID 2794803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).