4-chloro-2,6-dinitrophenolate

C6H2ClN2O5- — CID 36690453

IUPAC4-chloro-2,6-dinitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H/p-1
InChIKeyKESYALTWUAFAAC-UHFFFAOYSA-M
MW217.54 g/mol
LogP1.23
Rot. Bonds2

About 4-chloro-2,6-dinitrophenolate

4-chloro-2,6-dinitrophenolate (PubChem CID 36690453) has the molecular formula C6H2ClN2O5- and a molecular weight of 217.54 g/mol. Its IUPAC name is 4-chloro-2,6-dinitrophenolate.

Molecular Properties

Compound Name4-chloro-2,6-dinitrophenolate
PubChem CID36690453
Molecular FormulaC6H2ClN2O5-
Molecular Weight217.54 g/mol
Exact Mass216.97
IUPAC Name4-chloro-2,6-dinitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H/p-1
InChIKeyKESYALTWUAFAAC-UHFFFAOYSA-M
XLogP1.23
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.54
LogP ≤ 51.23
H-Bond Donors ≤ 50
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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Related Compounds

4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
CID 24729323
silver;2,4,6-trinitrobenzene-1,3-diolate
CID 87355532
CID 58762875
CID 58762875
4-chloro-2-nitro-6-(phenylcarbamoyl)phenolate
CID 7038591
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-dinitrophenolate?
The IUPAC name of 4-chloro-2,6-dinitrophenolate (CID 36690453) is 4-chloro-2,6-dinitrophenolate.
What is the SMILES notation for 4-chloro-2,6-dinitrophenolate?
The canonical SMILES for 4-chloro-2,6-dinitrophenolate is O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-chloro-2,6-dinitrophenolate?
The InChIKey is KESYALTWUAFAAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H/p-1.
What are the key properties of 4-chloro-2,6-dinitrophenolate?
4-chloro-2,6-dinitrophenolate has a molecular weight of 217.54 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-dinitrophenolate is sourced from PubChem (CID 36690453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).