CID 45157719

C6H5N3NaO5 — CID 45157719

IUPAC—
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.[Na]
InChIInChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;
InChIKeyOIJIRTIOAFLALM-UHFFFAOYSA-N
MW222.11 g/mol
LogP0.41
Rot. Bonds2

About CID 45157719

CID 45157719 (PubChem CID 45157719) has the molecular formula C6H5N3NaO5 and a molecular weight of 222.11 g/mol.

Molecular Properties

Compound NameCID 45157719
PubChem CID45157719
Molecular FormulaC6H5N3NaO5
Molecular Weight222.11 g/mol
Exact Mass222.01
IUPAC Name—
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.[Na]
InChIInChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;
InChIKeyOIJIRTIOAFLALM-UHFFFAOYSA-N
XLogP0.41
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873

Frequently Asked Questions

What is the IUPAC name of CID 45157719?
The IUPAC name of CID 45157719 (CID 45157719) is not available.
What is the SMILES notation for CID 45157719?
The canonical SMILES for CID 45157719 is Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.[Na].
What is the InChIKey of CID 45157719?
The InChIKey is OIJIRTIOAFLALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;.
What are the key properties of CID 45157719?
CID 45157719 has a molecular weight of 222.11 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45157719 is sourced from PubChem (CID 45157719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).