2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole

C19H11N3O6 — CID 134347255

IUPAC2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C19H11N3O6/c23-21(24)12-5-8-14(9-6-12)27-17-10-7-13(22(25)26)11-15(17)19-20-16-3-1-2-4-18(16)28-19/h1-11H
InChIKeyLAVJUWLCSFWDPU-UHFFFAOYSA-N
MW377.31 g/mol
LogP5.10
Rot. Bonds5

About 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole

2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole (PubChem CID 134347255) has the molecular formula C19H11N3O6 and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
PubChem CID134347255
Molecular FormulaC19H11N3O6
Molecular Weight377.31 g/mol
Exact Mass377.06
IUPAC Name2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C19H11N3O6/c23-21(24)12-5-8-14(9-6-12)27-17-10-7-13(22(25)26)11-15(17)19-20-16-3-1-2-4-18(16)28-19/h1-11H
InChIKeyLAVJUWLCSFWDPU-UHFFFAOYSA-N
XLogP5.10
TPSA121.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
CID 135035772
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
CID 3098445
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol
CID 171978854
2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
CID 91684001
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 64792865
2-(6-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 63676176
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
CID 67498796

Frequently Asked Questions

What is the IUPAC name of 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole (CID 134347255) is 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole is O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole?
The InChIKey is LAVJUWLCSFWDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O6/c23-21(24)12-5-8-14(9-6-12)27-17-10-7-13(22(25)26)11-15(17)19-20-16-3-1-2-4-18(16)28-19/h1-11H.
What are the key properties of 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole?
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole has a molecular weight of 377.31 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 134347255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).