sodium;azane;4-nitrophenolate

C6H7N2NaO3 — CID 174872097

IUPACsodium;azane;4-nitrophenolate
SMILESN.O=[N+]([O-])c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H5NO3.H3N.Na/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4,8H;1H3;/q;;+1/p-1
InChIKeyCSEZSUGWKBSRLO-UHFFFAOYSA-M
MW178.12 g/mol
LogP-2.17
Rot. Bonds1

About sodium;azane;4-nitrophenolate

sodium;azane;4-nitrophenolate (PubChem CID 174872097) has the molecular formula C6H7N2NaO3 and a molecular weight of 178.12 g/mol. Its IUPAC name is sodium;azane;4-nitrophenolate.

Molecular Properties

Compound Namesodium;azane;4-nitrophenolate
PubChem CID174872097
Molecular FormulaC6H7N2NaO3
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Namesodium;azane;4-nitrophenolate
SMILESN.O=[N+]([O-])c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H5NO3.H3N.Na/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4,8H;1H3;/q;;+1/p-1
InChIKeyCSEZSUGWKBSRLO-UHFFFAOYSA-M
XLogP-2.17
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 5-2.17
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'}

Analyze sodium;azane;4-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;4-nitrophenolate;dihydrate
CID 2735104
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
CID 59711141
CID 59711141
4-nitropyridine;hydrate
CID 132647818
azane;nitrobenzene
CID 23197461
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
sodium;hydride;4-nitroaniline
CID 174897540
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1,4-dinitrobenzene;nitrous acid
CID 174371180
(4-nitrophenyl)thallium
CID 88798953
4-nitrophenol
CID 88714583
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267

Frequently Asked Questions

What is the IUPAC name of sodium;azane;4-nitrophenolate?
The IUPAC name of sodium;azane;4-nitrophenolate (CID 174872097) is sodium;azane;4-nitrophenolate.
What is the SMILES notation for sodium;azane;4-nitrophenolate?
The canonical SMILES for sodium;azane;4-nitrophenolate is N.O=[N+]([O-])c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium;azane;4-nitrophenolate?
The InChIKey is CSEZSUGWKBSRLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO3.H3N.Na/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4,8H;1H3;/q;;+1/p-1.
What are the key properties of sodium;azane;4-nitrophenolate?
sodium;azane;4-nitrophenolate has a molecular weight of 178.12 g/mol, XLogP of -2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;4-nitrophenolate is sourced from PubChem (CID 174872097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).