5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole

C13H7ClN2O3 — CID 3624932

IUPAC5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C13H7ClN2O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H
InChIKeyCTBHCEMIKHAGFG-UHFFFAOYSA-N
MW274.66 g/mol
LogP4.06
Rot. Bonds2

About 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole

5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole (PubChem CID 3624932) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole
PubChem CID3624932
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C13H7ClN2O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H
InChIKeyCTBHCEMIKHAGFG-UHFFFAOYSA-N
XLogP4.06
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole (CID 3624932) is 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole is O=[N+]([O-])c1ccc(-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole?
The InChIKey is CTBHCEMIKHAGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H.
What are the key properties of 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole?
5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole has a molecular weight of 274.66 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-nitrophenyl)-1,3-benzoxazole is sourced from PubChem (CID 3624932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).