5-nitro-3-phenyl-1,2-benzoxazole

C13H8N2O3 — CID 762566

IUPAC5-nitro-3-phenyl-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2onc(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)13(14-18-12)9-4-2-1-3-5-9/h1-8H
InChIKeyUKYZYTJFGWFGHL-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.40
Rot. Bonds2

About 5-nitro-3-phenyl-1,2-benzoxazole

5-nitro-3-phenyl-1,2-benzoxazole (PubChem CID 762566) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 5-nitro-3-phenyl-1,2-benzoxazole.

Molecular Properties

Compound Name5-nitro-3-phenyl-1,2-benzoxazole
PubChem CID762566
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name5-nitro-3-phenyl-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2onc(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)13(14-18-12)9-4-2-1-3-5-9/h1-8H
InChIKeyUKYZYTJFGWFGHL-UHFFFAOYSA-N
XLogP3.40
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.40
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'}

Analyze 5-nitro-3-phenyl-1,2-benzoxazole with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
CID 803669
5-nitro-3-phenyl-1,2-benzothiazole
CID 12614594
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
4-(1,2-benzoxazol-3-yl)-2-nitroaniline
CID 19786934
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
5-nitro-3-phenylindazol-1-amine
CID 134910169
4-bromo-6-nitro-3-phenylcinnoline
CID 15194096
5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole
CID 175684541
4-nitro-3,5-diphenyl-1,2-oxazole
CID 5023418
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine
CID 15871136

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-phenyl-1,2-benzoxazole?
The IUPAC name of 5-nitro-3-phenyl-1,2-benzoxazole (CID 762566) is 5-nitro-3-phenyl-1,2-benzoxazole.
What is the SMILES notation for 5-nitro-3-phenyl-1,2-benzoxazole?
The canonical SMILES for 5-nitro-3-phenyl-1,2-benzoxazole is O=[N+]([O-])c1ccc2onc(-c3ccccc3)c2c1.
What is the InChIKey of 5-nitro-3-phenyl-1,2-benzoxazole?
The InChIKey is UKYZYTJFGWFGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)13(14-18-12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-nitro-3-phenyl-1,2-benzoxazole?
5-nitro-3-phenyl-1,2-benzoxazole has a molecular weight of 240.22 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-1,2-benzoxazole is sourced from PubChem (CID 762566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).