5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol

C13H8N4O6 — CID 139785820

IUPAC5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
SMILESO=[N+]([O-])c1ccc(Nc2nc3cc([N+](=O)[O-])ccc3o2)c(O)c1
InChIInChI=1S/C13H8N4O6/c18-11-6-8(17(21)22)1-3-9(11)14-13-15-10-5-7(16(19)20)2-4-12(10)23-13/h1-6,18H,(H,14,15)
InChIKeyZPVAMJKIQBEBKB-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.09
Rot. Bonds4

About 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol

5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol (PubChem CID 139785820) has the molecular formula C13H8N4O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol.

Molecular Properties

Compound Name5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
PubChem CID139785820
Molecular FormulaC13H8N4O6
Molecular Weight316.23 g/mol
Exact Mass316.04
IUPAC Name5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
SMILESO=[N+]([O-])c1ccc(Nc2nc3cc([N+](=O)[O-])ccc3o2)c(O)c1
InChIInChI=1S/C13H8N4O6/c18-11-6-8(17(21)22)1-3-9(11)14-13-15-10-5-7(16(19)20)2-4-12(10)23-13/h1-6,18H,(H,14,15)
InChIKeyZPVAMJKIQBEBKB-UHFFFAOYSA-N
XLogP3.09
TPSA144.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 79881200
2-(4-nitroanilino)-1,3-benzoxazol-5-ol
CID 142736200
N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine
CID 107463583
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106162041
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol?
The IUPAC name of 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol (CID 139785820) is 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol.
What is the SMILES notation for 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol?
The canonical SMILES for 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol is O=[N+]([O-])c1ccc(Nc2nc3cc([N+](=O)[O-])ccc3o2)c(O)c1.
What is the InChIKey of 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol?
The InChIKey is ZPVAMJKIQBEBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O6/c18-11-6-8(17(21)22)1-3-9(11)14-13-15-10-5-7(16(19)20)2-4-12(10)23-13/h1-6,18H,(H,14,15).
What are the key properties of 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol?
5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol has a molecular weight of 316.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol is sourced from PubChem (CID 139785820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).