sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide

C12H6N7NaO3 — CID 22973110

IUPACsodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide
SMILESN#C/N=c1/[n-]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O.[Na+]
InChIInChI=1S/C12H7N7O3.Na/c13-5-15-11-12(20)17-8-4-10(19(21)22)9(3-7(8)16-11)18-2-1-14-6-18;/h1-4,6H,(H2,15,16,17,20);/q;+1/p-1
InChIKeyPPAGCWNMGSJJNS-UHFFFAOYSA-M
MW319.22 g/mol
LogP-3.04
Rot. Bonds2

About sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide

sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide (PubChem CID 22973110) has the molecular formula C12H6N7NaO3 and a molecular weight of 319.22 g/mol. Its IUPAC name is sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide.

Molecular Properties

Compound Namesodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide
PubChem CID22973110
Molecular FormulaC12H6N7NaO3
Molecular Weight319.22 g/mol
Exact Mass319.04
IUPAC Namesodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide
SMILESN#C/N=c1/[n-]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O.[Na+]
InChIInChI=1S/C12H7N7O3.Na/c13-5-15-11-12(20)17-8-4-10(19(21)22)9(3-7(8)16-11)18-2-1-14-6-18;/h1-4,6H,(H2,15,16,17,20);/q;+1/p-1
InChIKeyPPAGCWNMGSJJNS-UHFFFAOYSA-M
XLogP-3.04
TPSA144.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10851501
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate
CID 19101622
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
6-imidazol-1-yl-7-nitroquinoxaline-2,3-dione;hydrochloride
CID 78393024
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole
CID 103594395

Frequently Asked Questions

What is the IUPAC name of sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide?
The IUPAC name of sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide (CID 22973110) is sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide.
What is the SMILES notation for sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide?
The canonical SMILES for sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide is N#C/N=c1/[n-]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O.[Na+].
What is the InChIKey of sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide?
The InChIKey is PPAGCWNMGSJJNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7N7O3.Na/c13-5-15-11-12(20)17-8-4-10(19(21)22)9(3-7(8)16-11)18-2-1-14-6-18;/h1-4,6H,(H2,15,16,17,20);/q;+1/p-1.
What are the key properties of sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide?
sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide has a molecular weight of 319.22 g/mol, XLogP of -3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide is sourced from PubChem (CID 22973110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).