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

C15H12N2O3 — CID 95911692

IUPAC7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
SMILESCCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3)oc12
InChIInChI=1S/C15H12N2O3/c1-2-10-8-12(17(18)19)9-13-14(10)20-15(16-13)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyOHNVXCFPQAHWRO-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.97
Rot. Bonds3

About 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole

7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole (PubChem CID 95911692) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
PubChem CID95911692
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
SMILESCCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3)oc12
InChIInChI=1S/C15H12N2O3/c1-2-10-8-12(17(18)19)9-13-14(10)20-15(16-13)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyOHNVXCFPQAHWRO-UHFFFAOYSA-N
XLogP3.97
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.97
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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Related Compounds

7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
CID 91673461
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673471
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid
CID 95911714
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-ethyl-5,7-dinitro-1,3-benzoxazole
CID 154087764
7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
CID 91673439

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole?
The IUPAC name of 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole (CID 95911692) is 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole is CCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3)oc12.
What is the InChIKey of 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole?
The InChIKey is OHNVXCFPQAHWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-2-10-8-12(17(18)19)9-13-14(10)20-15(16-13)11-6-4-3-5-7-11/h3-9H,2H2,1H3.
What are the key properties of 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole?
7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole has a molecular weight of 268.27 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 95911692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).