2-chloro-4,6-dinitrophenol

C6H3ClN2O5 — CID 13681

IUPAC2-chloro-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
InChIKeyPCBCIXWBAPIVDV-UHFFFAOYSA-N
MW218.55 g/mol
LogP1.86
Rot. Bonds2

About 2-chloro-4,6-dinitrophenol

2-chloro-4,6-dinitrophenol (PubChem CID 13681) has the molecular formula C6H3ClN2O5 and a molecular weight of 218.55 g/mol. Its IUPAC name is 2-chloro-4,6-dinitrophenol.

Molecular Properties

Compound Name2-chloro-4,6-dinitrophenol
PubChem CID13681
Molecular FormulaC6H3ClN2O5
Molecular Weight218.55 g/mol
Exact Mass217.97
IUPAC Name2-chloro-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
InChIKeyPCBCIXWBAPIVDV-UHFFFAOYSA-N
XLogP1.86
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.55
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-chloro-4,6-dinitrophenol?
The IUPAC name of 2-chloro-4,6-dinitrophenol (CID 13681) is 2-chloro-4,6-dinitrophenol.
What is the SMILES notation for 2-chloro-4,6-dinitrophenol?
The canonical SMILES for 2-chloro-4,6-dinitrophenol is O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4,6-dinitrophenol?
The InChIKey is PCBCIXWBAPIVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H.
What are the key properties of 2-chloro-4,6-dinitrophenol?
2-chloro-4,6-dinitrophenol has a molecular weight of 218.55 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dinitrophenol is sourced from PubChem (CID 13681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).