4-(3-amino-2-chloro-4-nitrophenoxy)phenol

C12H9ClN2O4 — CID 139596451

IUPAC4-(3-amino-2-chloro-4-nitrophenoxy)phenol
SMILESNc1c([N+](=O)[O-])ccc(Oc2ccc(O)cc2)c1Cl
InChIInChI=1S/C12H9ClN2O4/c13-11-10(6-5-9(12(11)14)15(17)18)19-8-3-1-7(16)2-4-8/h1-6,16H,14H2
InChIKeyOPDOLEDECQOQAR-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.33
Rot. Bonds3

About 4-(3-amino-2-chloro-4-nitrophenoxy)phenol

4-(3-amino-2-chloro-4-nitrophenoxy)phenol (PubChem CID 139596451) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 4-(3-amino-2-chloro-4-nitrophenoxy)phenol.

Molecular Properties

Compound Name4-(3-amino-2-chloro-4-nitrophenoxy)phenol
PubChem CID139596451
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name4-(3-amino-2-chloro-4-nitrophenoxy)phenol
SMILESNc1c([N+](=O)[O-])ccc(Oc2ccc(O)cc2)c1Cl
InChIInChI=1S/C12H9ClN2O4/c13-11-10(6-5-9(12(11)14)15(17)18)19-8-3-1-7(16)2-4-8/h1-6,16H,14H2
InChIKeyOPDOLEDECQOQAR-UHFFFAOYSA-N
XLogP3.33
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(3-amino-2-chloro-4-nitrophenoxy)phenol?
The IUPAC name of 4-(3-amino-2-chloro-4-nitrophenoxy)phenol (CID 139596451) is 4-(3-amino-2-chloro-4-nitrophenoxy)phenol.
What is the SMILES notation for 4-(3-amino-2-chloro-4-nitrophenoxy)phenol?
The canonical SMILES for 4-(3-amino-2-chloro-4-nitrophenoxy)phenol is Nc1c([N+](=O)[O-])ccc(Oc2ccc(O)cc2)c1Cl.
What is the InChIKey of 4-(3-amino-2-chloro-4-nitrophenoxy)phenol?
The InChIKey is OPDOLEDECQOQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-11-10(6-5-9(12(11)14)15(17)18)19-8-3-1-7(16)2-4-8/h1-6,16H,14H2.
What are the key properties of 4-(3-amino-2-chloro-4-nitrophenoxy)phenol?
4-(3-amino-2-chloro-4-nitrophenoxy)phenol has a molecular weight of 280.67 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-chloro-4-nitrophenoxy)phenol is sourced from PubChem (CID 139596451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).