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

C12H7N5O6 — CID 135580037

IUPAC4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
SMILESO=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C12H7N5O6/c18-10-4-1-6(16(19)20)5-8(10)13-12-9(17(21)22)3-2-7-11(12)15-23-14-7/h1-5,13,18H
InChIKeyIKQCBXKLQVDSGQ-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.49
Rot. Bonds4

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

4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol (PubChem CID 135580037) has the molecular formula C12H7N5O6 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol.

Molecular Properties

Compound Name4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
PubChem CID135580037
Molecular FormulaC12H7N5O6
Molecular Weight317.22 g/mol
Exact Mass317.04
IUPAC Name4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
SMILESO=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C12H7N5O6/c18-10-4-1-6(16(19)20)5-8(10)13-12-9(17(21)22)3-2-7-11(12)15-23-14-7/h1-5,13,18H
InChIKeyIKQCBXKLQVDSGQ-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 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The IUPAC name of 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol (CID 135580037) is 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol.
What is the SMILES notation for 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The canonical SMILES for 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol is O=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1.
What is the InChIKey of 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
The InChIKey is IKQCBXKLQVDSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O6/c18-10-4-1-6(16(19)20)5-8(10)13-12-9(17(21)22)3-2-7-11(12)15-23-14-7/h1-5,13,18H.
What are the key properties of 4-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol?
4-nitro-2-[(5-nitro-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-nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol is sourced from PubChem (CID 135580037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).