sodium 2,6-dichloro-4-nitrophenolate

C6H2Cl2NNaO3 — CID 12589660

IUPACsodium 2,6-dichloro-4-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1.[Na+]
InChIInChI=1S/C6H3Cl2NO3.Na/c7-4-1-3(9(11)12)2-5(8)6(4)10;/h1-2,10H;/q;+1/p-1
InChIKeyLNZJZZKMDSJFPU-UHFFFAOYSA-M
MW229.98 g/mol
LogP-1.02
Rot. Bonds1

About sodium 2,6-dichloro-4-nitrophenolate

sodium 2,6-dichloro-4-nitrophenolate (PubChem CID 12589660) has the molecular formula C6H2Cl2NNaO3 and a molecular weight of 229.98 g/mol. Its IUPAC name is sodium 2,6-dichloro-4-nitrophenolate.

Molecular Properties

Compound Namesodium 2,6-dichloro-4-nitrophenolate
PubChem CID12589660
Molecular FormulaC6H2Cl2NNaO3
Molecular Weight229.98 g/mol
Exact Mass228.93
IUPAC Namesodium 2,6-dichloro-4-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1.[Na+]
InChIInChI=1S/C6H3Cl2NO3.Na/c7-4-1-3(9(11)12)2-5(8)6(4)10;/h1-2,10H;/q;+1/p-1
InChIKeyLNZJZZKMDSJFPU-UHFFFAOYSA-M
XLogP-1.02
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.98
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
(2,3-dichloro-5-nitrophenyl)boronic acid
CID 164643631
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
calcium bis(2,4,6-trinitrophenolate)
CID 517024
2,6-dimethyl-4-nitrophenolate
CID 6993803
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-chloro-3-nitronaphthalene
CID 13462997

Frequently Asked Questions

What is the IUPAC name of sodium 2,6-dichloro-4-nitrophenolate?
The IUPAC name of sodium 2,6-dichloro-4-nitrophenolate (CID 12589660) is sodium 2,6-dichloro-4-nitrophenolate.
What is the SMILES notation for sodium 2,6-dichloro-4-nitrophenolate?
The canonical SMILES for sodium 2,6-dichloro-4-nitrophenolate is O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1.[Na+].
What is the InChIKey of sodium 2,6-dichloro-4-nitrophenolate?
The InChIKey is LNZJZZKMDSJFPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Cl2NO3.Na/c7-4-1-3(9(11)12)2-5(8)6(4)10;/h1-2,10H;/q;+1/p-1.
What are the key properties of sodium 2,6-dichloro-4-nitrophenolate?
sodium 2,6-dichloro-4-nitrophenolate has a molecular weight of 229.98 g/mol, XLogP of -1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-dichloro-4-nitrophenolate is sourced from PubChem (CID 12589660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).