5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole

C11H7N3O5S — CID 2797172

IUPAC5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)O2
InChIInChI=1S/C11H7N3O5S/c15-13(16)6-1-2-8-7(5-6)12-11(19-8)9-3-4-10(20-9)14(17)18/h1-5,11-12H
InChIKeyARVMVJJYSIVYTJ-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.07
Rot. Bonds3

About 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole

5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (PubChem CID 2797172) has the molecular formula C11H7N3O5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
PubChem CID2797172
Molecular FormulaC11H7N3O5S
Molecular Weight293.26 g/mol
Exact Mass293.01
IUPAC Name5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)O2
InChIInChI=1S/C11H7N3O5S/c15-13(16)6-1-2-8-7(5-6)12-11(19-8)9-3-4-10(20-9)14(17)18/h1-5,11-12H
InChIKeyARVMVJJYSIVYTJ-UHFFFAOYSA-N
XLogP3.07
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784128
2-Thiophen-2-yl-2,3-dihydro-1,3-benzoxazole
CID 2806717
2-(5-Nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
CID 2797169
4-ethoxy-3-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 104097867
2-ethoxy-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 104098574
Cyto1A5
CID 2797171
5-Methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
CID 2797194
Cyto1D5
CID 2797195
N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide
CID 58302142
N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]methanimine oxide
CID 58302143
2-(5-Methylthiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
CID 89575646
Hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium
CID 123228252

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (CID 2797172) is 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is O=[N+]([O-])c1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)O2.
What is the InChIKey of 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The InChIKey is ARVMVJJYSIVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O5S/c15-13(16)6-1-2-8-7(5-6)12-11(19-8)9-3-4-10(20-9)14(17)18/h1-5,11-12H.
What are the key properties of 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole has a molecular weight of 293.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 2797172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).