4-(4-chloro-2-nitroanilino)phenol

C12H9ClN2O3 — CID 21178335

IUPAC4-(4-chloro-2-nitroanilino)phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1Nc1ccc(O)cc1
InChIInChI=1S/C12H9ClN2O3/c13-8-1-6-11(12(7-8)15(17)18)14-9-2-4-10(16)5-3-9/h1-7,14,16H
InChIKeyRHQNBGPSQPDOFQ-UHFFFAOYSA-N
MW264.67 g/mol
LogP3.70
Rot. Bonds3

About 4-(4-chloro-2-nitroanilino)phenol

4-(4-chloro-2-nitroanilino)phenol (PubChem CID 21178335) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 4-(4-chloro-2-nitroanilino)phenol.

Molecular Properties

Compound Name4-(4-chloro-2-nitroanilino)phenol
PubChem CID21178335
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name4-(4-chloro-2-nitroanilino)phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1Nc1ccc(O)cc1
InChIInChI=1S/C12H9ClN2O3/c13-8-1-6-11(12(7-8)15(17)18)14-9-2-4-10(16)5-3-9/h1-7,14,16H
InChIKeyRHQNBGPSQPDOFQ-UHFFFAOYSA-N
XLogP3.70
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitroanilino)phenol?
The IUPAC name of 4-(4-chloro-2-nitroanilino)phenol (CID 21178335) is 4-(4-chloro-2-nitroanilino)phenol.
What is the SMILES notation for 4-(4-chloro-2-nitroanilino)phenol?
The canonical SMILES for 4-(4-chloro-2-nitroanilino)phenol is O=[N+]([O-])c1cc(Cl)ccc1Nc1ccc(O)cc1.
What is the InChIKey of 4-(4-chloro-2-nitroanilino)phenol?
The InChIKey is RHQNBGPSQPDOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-8-1-6-11(12(7-8)15(17)18)14-9-2-4-10(16)5-3-9/h1-7,14,16H.
What are the key properties of 4-(4-chloro-2-nitroanilino)phenol?
4-(4-chloro-2-nitroanilino)phenol has a molecular weight of 264.67 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitroanilino)phenol is sourced from PubChem (CID 21178335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).