5-(2-nitroethenyl)-1,3-benzoxazole

C9H6N2O3 — CID 67279643

IUPAC5-(2-nitroethenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])C=Cc1ccc2ocnc2c1
InChIInChI=1S/C9H6N2O3/c12-11(13)4-3-7-1-2-9-8(5-7)10-6-14-9/h1-6H
InChIKeyIYANYSJRWLBTNG-UHFFFAOYSA-N
MW190.16 g/mol
LogP2.08
Rot. Bonds2

About 5-(2-nitroethenyl)-1,3-benzoxazole

5-(2-nitroethenyl)-1,3-benzoxazole (PubChem CID 67279643) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 5-(2-nitroethenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(2-nitroethenyl)-1,3-benzoxazole
PubChem CID67279643
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name5-(2-nitroethenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])C=Cc1ccc2ocnc2c1
InChIInChI=1S/C9H6N2O3/c12-11(13)4-3-7-1-2-9-8(5-7)10-6-14-9/h1-6H
InChIKeyIYANYSJRWLBTNG-UHFFFAOYSA-N
XLogP2.08
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.08
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 5-(2-nitroethenyl)-1,3-benzoxazole?
The IUPAC name of 5-(2-nitroethenyl)-1,3-benzoxazole (CID 67279643) is 5-(2-nitroethenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-(2-nitroethenyl)-1,3-benzoxazole?
The canonical SMILES for 5-(2-nitroethenyl)-1,3-benzoxazole is O=[N+]([O-])C=Cc1ccc2ocnc2c1.
What is the InChIKey of 5-(2-nitroethenyl)-1,3-benzoxazole?
The InChIKey is IYANYSJRWLBTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-11(13)4-3-7-1-2-9-8(5-7)10-6-14-9/h1-6H.
What are the key properties of 5-(2-nitroethenyl)-1,3-benzoxazole?
5-(2-nitroethenyl)-1,3-benzoxazole has a molecular weight of 190.16 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitroethenyl)-1,3-benzoxazole is sourced from PubChem (CID 67279643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).