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

C12H7N5O6 — CID 3097913

IUPAC4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(O)cc1
InChIInChI=1S/C12H7N5O6/c18-7-3-1-6(2-4-7)13-10-8(16(19)20)5-9(17(21)22)11-12(10)15-23-14-11/h1-5,13,18H
InChIKeyMANHBJRZBJMCML-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.49
Rot. Bonds4

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

4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol (PubChem CID 3097913) has the molecular formula C12H7N5O6 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol.

Molecular Properties

Compound Name4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
PubChem CID3097913
Molecular FormulaC12H7N5O6
Molecular Weight317.22 g/mol
Exact Mass317.04
IUPAC Name4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(O)cc1
InChIInChI=1S/C12H7N5O6/c18-7-3-1-6(2-4-7)13-10-8(16(19)20)5-9(17(21)22)11-12(10)15-23-14-11/h1-5,13,18H
InChIKeyMANHBJRZBJMCML-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': 'hydroquinone', '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

N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2904476
6-[(4-Nitro-1,3-dihydro-2,1,3-benzoxadiazol-7-yl)imino]cyclohexa-2,4-dien-1-one
CID 3128188
3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
CID 3128208
2-({7-[(3-Hydroxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)-5-nitrophenol
CID 3750472
3-[[7-(Dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3822759
2-[(5,7-Dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
CID 5011795
4-Nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
CID 135580037
3-({7-[(4-Methoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol
CID 4098455
4-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
CID 3128214
2-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
CID 3128193
2-[(4-Nitrobenzo[c]1,2,5-oxadiazol-5-yl)amino]phenol
CID 3128212
N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3394480

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The IUPAC name of 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol (CID 3097913) is 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol.
What is the SMILES notation for 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The canonical SMILES for 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol is O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(O)cc1.
What is the InChIKey of 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The InChIKey is MANHBJRZBJMCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O6/c18-7-3-1-6(2-4-7)13-10-8(16(19)20)5-9(17(21)22)11-12(10)15-23-14-11/h1-5,13,18H.
What are the key properties of 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
4-[(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 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]phenol is sourced from PubChem (CID 3097913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).