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

C12H8N4O4 — CID 3128212

IUPAC2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
SMILESO=[N+]([O-])c1c(Nc2ccccc2O)ccc2nonc12
InChIInChI=1S/C12H8N4O4/c17-10-4-2-1-3-7(10)13-9-6-5-8-11(15-20-14-8)12(9)16(18)19/h1-6,13,17H
InChIKeyMFVXUULGGGASHT-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.58
Rot. Bonds3

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

2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol (PubChem CID 3128212) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol.

Molecular Properties

Compound Name2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
PubChem CID3128212
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
SMILESO=[N+]([O-])c1c(Nc2ccccc2O)ccc2nonc12
InChIInChI=1S/C12H8N4O4/c17-10-4-2-1-3-7(10)13-9-6-5-8-11(15-20-14-8)12(9)16(18)19/h1-6,13,17H
InChIKeyMFVXUULGGGASHT-UHFFFAOYSA-N
XLogP2.58
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
The IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol (CID 3128212) is 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol.
What is the SMILES notation for 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
The canonical SMILES for 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol is O=[N+]([O-])c1c(Nc2ccccc2O)ccc2nonc12.
What is the InChIKey of 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
The InChIKey is MFVXUULGGGASHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c17-10-4-2-1-3-7(10)13-9-6-5-8-11(15-20-14-8)12(9)16(18)19/h1-6,13,17H.
What are the key properties of 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol has a molecular weight of 272.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol is sourced from PubChem (CID 3128212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).