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

C12H7ClN4O4 — CID 3128193

IUPAC2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
SMILESO=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12
InChIInChI=1S/C12H7ClN4O4/c13-6-5-8(14-7-3-1-2-4-9(7)18)12(17(19)20)11-10(6)15-21-16-11/h1-5,14,18H
InChIKeyBBXXJKHZFAFARR-UHFFFAOYSA-N
MW306.66 g/mol
LogP3.23
Rot. Bonds3

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

2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol (PubChem CID 3128193) has the molecular formula C12H7ClN4O4 and a molecular weight of 306.66 g/mol. Its IUPAC name is 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol.

Molecular Properties

Compound Name2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
PubChem CID3128193
Molecular FormulaC12H7ClN4O4
Molecular Weight306.66 g/mol
Exact Mass306.02
IUPAC Name2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol
SMILESO=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12
InChIInChI=1S/C12H7ClN4O4/c13-6-5-8(14-7-3-1-2-4-9(7)18)12(17(19)20)11-10(6)15-21-16-11/h1-5,14,18H
InChIKeyBBXXJKHZFAFARR-UHFFFAOYSA-N
XLogP3.23
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.66
LogP ≤ 53.23
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'}

Analyze 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
The IUPAC name of 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol (CID 3128193) is 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol.
What is the SMILES notation for 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
The canonical SMILES for 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol is O=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12.
What is the InChIKey of 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
The InChIKey is BBXXJKHZFAFARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O4/c13-6-5-8(14-7-3-1-2-4-9(7)18)12(17(19)20)11-10(6)15-21-16-11/h1-5,14,18H.
What are the key properties of 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol?
2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol has a molecular weight of 306.66 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenol is sourced from PubChem (CID 3128193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).