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

C11H8N2O3S — CID 2797169

IUPAC2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(C2Nc3ccccc3O2)s1
InChIInChI=1S/C11H8N2O3S/c14-13(15)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)16-11/h1-6,11-12H
InChIKeyAUNNRICJCRNCCH-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.16
Rot. Bonds2

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

2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (PubChem CID 2797169) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
PubChem CID2797169
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(C2Nc3ccccc3O2)s1
InChIInChI=1S/C11H8N2O3S/c14-13(15)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)16-11/h1-6,11-12H
InChIKeyAUNNRICJCRNCCH-UHFFFAOYSA-N
XLogP3.16
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (CID 2797169) is 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is O=[N+]([O-])c1ccc(C2Nc3ccccc3O2)s1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The InChIKey is AUNNRICJCRNCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-13(15)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)16-11/h1-6,11-12H.
What are the key properties of 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole has a molecular weight of 248.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 2797169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).