2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol

C12H7N5O6 — CID 5011795

IUPAC2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccccc1O
InChIInChI=1S/C12H7N5O6/c18-9-4-2-1-3-6(9)13-10-7(16(19)20)5-8(17(21)22)11-12(10)15-23-14-11/h1-5,13,18H
InChIKeyXIEHSGLSOVLYNG-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.49
Rot. Bonds4

About 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol

2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol (PubChem CID 5011795) has the molecular formula C12H7N5O6 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol.

Molecular Properties

Compound Name2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
PubChem CID5011795
Molecular FormulaC12H7N5O6
Molecular Weight317.22 g/mol
Exact Mass317.04
IUPAC Name2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccccc1O
InChIInChI=1S/C12H7N5O6/c18-9-4-2-1-3-6(9)13-10-7(16(19)20)5-8(17(21)22)11-12(10)15-23-14-11/h1-5,13,18H
InChIKeyXIEHSGLSOVLYNG-UHFFFAOYSA-N
XLogP2.49
TPSA157.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The IUPAC name of 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol (CID 5011795) is 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol.
What is the SMILES notation for 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The canonical SMILES for 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol is O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccccc1O.
What is the InChIKey of 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The InChIKey is XIEHSGLSOVLYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O6/c18-9-4-2-1-3-6(9)13-10-7(16(19)20)5-8(17(21)22)11-12(10)15-23-14-11/h1-5,13,18H.
What are the key properties of 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol has a molecular weight of 317.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol is sourced from PubChem (CID 5011795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).