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

C11H7ClN2O3S — CID 2797171

IUPAC5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(C2Nc3cc(Cl)ccc3O2)s1
InChIInChI=1S/C11H7ClN2O3S/c12-6-1-2-8-7(5-6)13-11(17-8)9-3-4-10(18-9)14(15)16/h1-5,11,13H
InChIKeyWCHILFJZKVUYKJ-UHFFFAOYSA-N
MW282.71 g/mol
LogP3.81
Rot. Bonds2

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

5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (PubChem CID 2797171) has the molecular formula C11H7ClN2O3S and a molecular weight of 282.71 g/mol. Its IUPAC name is 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
PubChem CID2797171
Molecular FormulaC11H7ClN2O3S
Molecular Weight282.71 g/mol
Exact Mass281.99
IUPAC Name5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(C2Nc3cc(Cl)ccc3O2)s1
InChIInChI=1S/C11H7ClN2O3S/c12-6-1-2-8-7(5-6)13-11(17-8)9-3-4-10(18-9)14(15)16/h1-5,11,13H
InChIKeyWCHILFJZKVUYKJ-UHFFFAOYSA-N
XLogP3.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 53.81
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 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (CID 2797171) is 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is O=[N+]([O-])c1ccc(C2Nc3cc(Cl)ccc3O2)s1.
What is the InChIKey of 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The InChIKey is WCHILFJZKVUYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O3S/c12-6-1-2-8-7(5-6)13-11(17-8)9-3-4-10(18-9)14(15)16/h1-5,11,13H.
What are the key properties of 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole has a molecular weight of 282.71 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 2797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).