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

C12H8N4O4 — CID 3128188

IUPAC2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12
InChIInChI=1S/C12H8N4O4/c17-10-4-2-1-3-7(10)13-8-5-6-9(16(18)19)12-11(8)14-20-15-12/h1-6,13,17H
InChIKeyHHVJOCNDEBRJFJ-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.58
Rot. Bonds3

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

2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol (PubChem CID 3128188) 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-7-yl)amino]phenol.

Molecular Properties

Compound Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
PubChem CID3128188
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12
InChIInChI=1S/C12H8N4O4/c17-10-4-2-1-3-7(10)13-8-5-6-9(16(18)19)12-11(8)14-20-15-12/h1-6,13,17H
InChIKeyHHVJOCNDEBRJFJ-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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Related Compounds

2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
CID 2836605
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214
N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide
CID 145124384
benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
CID 159912004
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852
2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
CID 90896022
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
CID 3701160
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
The IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol (CID 3128188) is 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol.
What is the SMILES notation for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
The canonical SMILES for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol is O=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12.
What is the InChIKey of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
The InChIKey is HHVJOCNDEBRJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c17-10-4-2-1-3-7(10)13-8-5-6-9(16(18)19)12-11(8)14-20-15-12/h1-6,13,17H.
What are the key properties of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
2-[(4-nitro-2,1,3-benzoxadiazol-7-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-7-yl)amino]phenol is sourced from PubChem (CID 3128188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).