sodium 5-chloro-2-nitrobenzoate

C7H3ClNNaO4 — CID 13175243

IUPACsodium 5-chloro-2-nitrobenzoate
SMILESO=C([O-])c1cc(Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H4ClNO4.Na/c8-4-1-2-6(9(12)13)5(3-4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyFPTARTBLNLIILA-UHFFFAOYSA-M
MW223.55 g/mol
LogP-2.38
Rot. Bonds2

About sodium 5-chloro-2-nitrobenzoate

sodium 5-chloro-2-nitrobenzoate (PubChem CID 13175243) has the molecular formula C7H3ClNNaO4 and a molecular weight of 223.55 g/mol. Its IUPAC name is sodium 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Namesodium 5-chloro-2-nitrobenzoate
PubChem CID13175243
Molecular FormulaC7H3ClNNaO4
Molecular Weight223.55 g/mol
Exact Mass222.96
IUPAC Namesodium 5-chloro-2-nitrobenzoate
SMILESO=C([O-])c1cc(Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H4ClNO4.Na/c8-4-1-2-6(9(12)13)5(3-4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyFPTARTBLNLIILA-UHFFFAOYSA-M
XLogP-2.38
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.55
LogP ≤ 5-2.38
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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Frequently Asked Questions

What is the IUPAC name of sodium 5-chloro-2-nitrobenzoate?
The IUPAC name of sodium 5-chloro-2-nitrobenzoate (CID 13175243) is sodium 5-chloro-2-nitrobenzoate.
What is the SMILES notation for sodium 5-chloro-2-nitrobenzoate?
The canonical SMILES for sodium 5-chloro-2-nitrobenzoate is O=C([O-])c1cc(Cl)ccc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 5-chloro-2-nitrobenzoate?
The InChIKey is FPTARTBLNLIILA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClNO4.Na/c8-4-1-2-6(9(12)13)5(3-4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 5-chloro-2-nitrobenzoate?
sodium 5-chloro-2-nitrobenzoate has a molecular weight of 223.55 g/mol, XLogP of -2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 13175243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).