sodium 2,4-dichloro-3-nitrobenzoate

C7H2Cl2NNaO4 — CID 66743279

IUPACsodium 2,4-dichloro-3-nitrobenzoate
SMILESO=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C7H3Cl2NO4.Na/c8-4-2-1-3(7(11)12)5(9)6(4)10(13)14;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyLQVPQKFEHMAJEX-UHFFFAOYSA-M
MW257.99 g/mol
LogP-1.73
Rot. Bonds2

About sodium 2,4-dichloro-3-nitrobenzoate

sodium 2,4-dichloro-3-nitrobenzoate (PubChem CID 66743279) has the molecular formula C7H2Cl2NNaO4 and a molecular weight of 257.99 g/mol. Its IUPAC name is sodium 2,4-dichloro-3-nitrobenzoate.

Molecular Properties

Compound Namesodium 2,4-dichloro-3-nitrobenzoate
PubChem CID66743279
Molecular FormulaC7H2Cl2NNaO4
Molecular Weight257.99 g/mol
Exact Mass256.93
IUPAC Namesodium 2,4-dichloro-3-nitrobenzoate
SMILESO=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C7H3Cl2NO4.Na/c8-4-2-1-3(7(11)12)5(9)6(4)10(13)14;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyLQVPQKFEHMAJEX-UHFFFAOYSA-M
XLogP-1.73
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.99
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl 2,4-dichloro-3-nitrobenzoate
CID 177149352
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
3,6-dichloro-2-nitroaniline
CID 3576459
N-(3,6-dichloro-2-nitrophenyl)acetamide
CID 70604003
(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate
CID 68737379

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dichloro-3-nitrobenzoate?
The IUPAC name of sodium 2,4-dichloro-3-nitrobenzoate (CID 66743279) is sodium 2,4-dichloro-3-nitrobenzoate.
What is the SMILES notation for sodium 2,4-dichloro-3-nitrobenzoate?
The canonical SMILES for sodium 2,4-dichloro-3-nitrobenzoate is O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1Cl.[Na+].
What is the InChIKey of sodium 2,4-dichloro-3-nitrobenzoate?
The InChIKey is LQVPQKFEHMAJEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl2NO4.Na/c8-4-2-1-3(7(11)12)5(9)6(4)10(13)14;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2,4-dichloro-3-nitrobenzoate?
sodium 2,4-dichloro-3-nitrobenzoate has a molecular weight of 257.99 g/mol, XLogP of -1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dichloro-3-nitrobenzoate is sourced from PubChem (CID 66743279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).