1-(2-nitro-1,3-benzoxazol-6-yl)ethanone

C9H6N2O4 — CID 131328272

IUPAC1-(2-nitro-1,3-benzoxazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nc([N+](=O)[O-])oc2c1
InChIInChI=1S/C9H6N2O4/c1-5(12)6-2-3-7-8(4-6)15-9(10-7)11(13)14/h2-4H,1H3
InChIKeyZDQCHEMNRIGCAP-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.94
Rot. Bonds2

About 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone

1-(2-nitro-1,3-benzoxazol-6-yl)ethanone (PubChem CID 131328272) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-1,3-benzoxazol-6-yl)ethanone
PubChem CID131328272
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name1-(2-nitro-1,3-benzoxazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nc([N+](=O)[O-])oc2c1
InChIInChI=1S/C9H6N2O4/c1-5(12)6-2-3-7-8(4-6)15-9(10-7)11(13)14/h2-4H,1H3
InChIKeyZDQCHEMNRIGCAP-UHFFFAOYSA-N
XLogP1.94
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.94
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'}

Analyze 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone?
The IUPAC name of 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone (CID 131328272) is 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone.
What is the SMILES notation for 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone?
The canonical SMILES for 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone is CC(=O)c1ccc2nc([N+](=O)[O-])oc2c1.
What is the InChIKey of 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone?
The InChIKey is ZDQCHEMNRIGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c1-5(12)6-2-3-7-8(4-6)15-9(10-7)11(13)14/h2-4H,1H3.
What are the key properties of 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone?
1-(2-nitro-1,3-benzoxazol-6-yl)ethanone has a molecular weight of 206.16 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-1,3-benzoxazol-6-yl)ethanone is sourced from PubChem (CID 131328272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).