2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole

C17H9BrN2O4 — CID 135035772

IUPAC2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(-c2cc(Br)c(-c3nc4ccccc4o3)o2)cc1
InChIInChI=1S/C17H9BrN2O4/c18-12-9-15(10-5-7-11(8-6-10)20(21)22)23-16(12)17-19-13-3-1-2-4-14(13)24-17/h1-9H
InChIKeyKRBMYPMHCSHSDW-UHFFFAOYSA-N
MW385.17 g/mol
LogP5.43
Rot. Bonds3

About 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole

2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole (PubChem CID 135035772) has the molecular formula C17H9BrN2O4 and a molecular weight of 385.17 g/mol. Its IUPAC name is 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
PubChem CID135035772
Molecular FormulaC17H9BrN2O4
Molecular Weight385.17 g/mol
Exact Mass383.97
IUPAC Name2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(-c2cc(Br)c(-c3nc4ccccc4o3)o2)cc1
InChIInChI=1S/C17H9BrN2O4/c18-12-9-15(10-5-7-11(8-6-10)20(21)22)23-16(12)17-19-13-3-1-2-4-14(13)24-17/h1-9H
InChIKeyKRBMYPMHCSHSDW-UHFFFAOYSA-N
XLogP5.43
TPSA82.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.17
LogP ≤ 55.43
H-Bond Donors ≤ 50
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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Related Compounds

2-(4-nitrophenyl)-1-benzofuran
CID 638459
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole
CID 3718560
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
CID 3098445
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-(4-nitrophenyl)chromen-4-one
CID 622510
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol
CID 1125957
2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
CID 14592583
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91684347

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole (CID 135035772) is 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole is O=[N+]([O-])c1ccc(-c2cc(Br)c(-c3nc4ccccc4o3)o2)cc1.
What is the InChIKey of 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole?
The InChIKey is KRBMYPMHCSHSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O4/c18-12-9-15(10-5-7-11(8-6-10)20(21)22)23-16(12)17-19-13-3-1-2-4-14(13)24-17/h1-9H.
What are the key properties of 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole?
2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole has a molecular weight of 385.17 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 135035772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).