5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole

C13H7BrN2O3 — CID 177345342

IUPAC5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc(-c2nc3cc(Br)ccc3o2)c1
InChIInChI=1S/C13H7BrN2O3/c14-9-4-5-12-11(7-9)15-13(19-12)8-2-1-3-10(6-8)16(17)18/h1-7H
InChIKeyNRBKDGSTZOTFHH-UHFFFAOYSA-N
MW319.11 g/mol
LogP4.17
Rot. Bonds2

About 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole

5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole (PubChem CID 177345342) has the molecular formula C13H7BrN2O3 and a molecular weight of 319.11 g/mol. Its IUPAC name is 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
PubChem CID177345342
Molecular FormulaC13H7BrN2O3
Molecular Weight319.11 g/mol
Exact Mass317.96
IUPAC Name5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc(-c2nc3cc(Br)ccc3o2)c1
InChIInChI=1S/C13H7BrN2O3/c14-9-4-5-12-11(7-9)15-13(19-12)8-2-1-3-10(6-8)16(17)18/h1-7H
InChIKeyNRBKDGSTZOTFHH-UHFFFAOYSA-N
XLogP4.17
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 54.17
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

2-(3-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680369
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
3-(5-bromo-1,3-benzoxazol-2-yl)-N-methylaniline
CID 142897927
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 14401275
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2718775
2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91684347
N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine
CID 56693333
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117249
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5118550

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole (CID 177345342) is 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole is O=[N+]([O-])c1cccc(-c2nc3cc(Br)ccc3o2)c1.
What is the InChIKey of 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole?
The InChIKey is NRBKDGSTZOTFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3/c14-9-4-5-12-11(7-9)15-13(19-12)8-2-1-3-10(6-8)16(17)18/h1-7H.
What are the key properties of 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole?
5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole has a molecular weight of 319.11 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole is sourced from PubChem (CID 177345342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).