sodium;benzoic acid;nitrate

C7H6NNaO5 — CID 157126281

IUPACsodium;benzoic acid;nitrate
SMILESO=C(O)c1ccccc1.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C7H6O2.NO3.Na/c8-7(9)6-4-2-1-3-5-6;2-1(3)4;/h1-5H,(H,8,9);;/q;-1;+1
InChIKeyAINREFCFDYUTNC-UHFFFAOYSA-N
MW207.12 g/mol
LogP-1.85
Rot. Bonds1

About sodium;benzoic acid;nitrate

sodium;benzoic acid;nitrate (PubChem CID 157126281) has the molecular formula C7H6NNaO5 and a molecular weight of 207.12 g/mol. Its IUPAC name is sodium;benzoic acid;nitrate.

Molecular Properties

Compound Namesodium;benzoic acid;nitrate
PubChem CID157126281
Molecular FormulaC7H6NNaO5
Molecular Weight207.12 g/mol
Exact Mass207.01
IUPAC Namesodium;benzoic acid;nitrate
SMILESO=C(O)c1ccccc1.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C7H6O2.NO3.Na/c8-7(9)6-4-2-1-3-5-6;2-1(3)4;/h1-5H,(H,8,9);;/q;-1;+1
InChIKeyAINREFCFDYUTNC-UHFFFAOYSA-N
XLogP-1.85
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.12
LogP ≤ 5-1.85
H-Bond Donors ≤ 51
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

trisodium;benzoic acid;bismuthane;hydride
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benzoic acid;zirconium
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CID 87090637
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CID 87293530
CID 87293530
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CID 162272407
benzoic acid;chromium
CID 139063467
benzoic acid;trihydrate
CID 157398339
benzoic acid;λ2-plumbane
CID 174927932
Lithium benzoate, 99%
CID 57451198
benzoic acid;copper;hydrate
CID 174832637
benzoic acid;titanium;dihydrate
CID 173067464
benzoic acid;titanium;trihydrochloride
CID 173406150

Frequently Asked Questions

What is the IUPAC name of sodium;benzoic acid;nitrate?
The IUPAC name of sodium;benzoic acid;nitrate (CID 157126281) is sodium;benzoic acid;nitrate.
What is the SMILES notation for sodium;benzoic acid;nitrate?
The canonical SMILES for sodium;benzoic acid;nitrate is O=C(O)c1ccccc1.O=[N+]([O-])[O-].[Na+].
What is the InChIKey of sodium;benzoic acid;nitrate?
The InChIKey is AINREFCFDYUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.NO3.Na/c8-7(9)6-4-2-1-3-5-6;2-1(3)4;/h1-5H,(H,8,9);;/q;-1;+1.
What are the key properties of sodium;benzoic acid;nitrate?
sodium;benzoic acid;nitrate has a molecular weight of 207.12 g/mol, XLogP of -1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoic acid;nitrate is sourced from PubChem (CID 157126281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).