1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate

C5H7N4O6- — CID 177455499

IUPAC1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate
SMILESCNC(=O)N(C)C([O-])=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N4O6/c1-6-5(11)7(2)4(10)3(8(12)13)9(14)15/h10H,1-2H3,(H,6,11)/p-1
InChIKeyFIQZMAQOJYXRHR-UHFFFAOYSA-M
MW219.13 g/mol
LogP-1.70
Rot. Bonds3

About 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate

1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate (PubChem CID 177455499) has the molecular formula C5H7N4O6- and a molecular weight of 219.13 g/mol. Its IUPAC name is 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate.

Molecular Properties

Compound Name1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate
PubChem CID177455499
Molecular FormulaC5H7N4O6-
Molecular Weight219.13 g/mol
Exact Mass219.04
IUPAC Name1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate
SMILESCNC(=O)N(C)C([O-])=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N4O6/c1-6-5(11)7(2)4(10)3(8(12)13)9(14)15/h10H,1-2H3,(H,6,11)/p-1
InChIKeyFIQZMAQOJYXRHR-UHFFFAOYSA-M
XLogP-1.70
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate 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

S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate
CID 149024381
1,3-dimethyl-1-(1-methylsulfanylethenyl)urea
CID 155064860
1,3-dimethyl-1-selanylurea
CID 173304462
CID 142345131
CID 142345131
1-[[(E)-2-aminoethenyl]carbamoyl]-1,3-dimethylurea
CID 131233680
1-(2-hydroxy-4-nitrophenyl)-1,3-dimethylurea
CID 19818309
2-(methylcarbamoylamino)-2-[methyl(methylcarbamoyl)amino]acetate
CID 122706624
N-methylmethanamine;nitric acid
CID 13379149
benzene;ethane;1,1,3-trimethylurea
CID 91245695
N,N-dimethylhydroxylamine;methylhydrazine;nitric acid
CID 172836753
(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate
CID 54676506
1-(2-hydroxyethyl)-3-methyl-1-(methylcarbamoyl)urea
CID 19818075

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate?
The IUPAC name of 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate (CID 177455499) is 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate.
What is the SMILES notation for 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate?
The canonical SMILES for 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate is CNC(=O)N(C)C([O-])=C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate?
The InChIKey is FIQZMAQOJYXRHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N4O6/c1-6-5(11)7(2)4(10)3(8(12)13)9(14)15/h10H,1-2H3,(H,6,11)/p-1.
What are the key properties of 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate?
1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate has a molecular weight of 219.13 g/mol, XLogP of -1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate is sourced from PubChem (CID 177455499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).