methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate

C9H12N4O6 — CID 15914243

IUPACmethyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate
SMILESCOC(=O)c1nc(NCC(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6/c1-19-9(16)7-8(13(17)18)11-3-6(12-7)10-2-5(15)4-14/h3,5,14-15H,2,4H2,1H3,(H,10,12)
InChIKeyLQIAEAOIFUAQMZ-UHFFFAOYSA-N
MW272.22 g/mol
LogP-1.06
Rot. Bonds6

About methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate

methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate (PubChem CID 15914243) has the molecular formula C9H12N4O6 and a molecular weight of 272.22 g/mol. Its IUPAC name is methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate
PubChem CID15914243
Molecular FormulaC9H12N4O6
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Namemethyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate
SMILESCOC(=O)c1nc(NCC(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6/c1-19-9(16)7-8(13(17)18)11-3-6(12-7)10-2-5(15)4-14/h3,5,14-15H,2,4H2,1H3,(H,10,12)
InChIKeyLQIAEAOIFUAQMZ-UHFFFAOYSA-N
XLogP-1.06
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate (CID 15914243) is methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate is COC(=O)c1nc(NCC(O)CO)cnc1[N+](=O)[O-].
What is the InChIKey of methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate?
The InChIKey is LQIAEAOIFUAQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6/c1-19-9(16)7-8(13(17)18)11-3-6(12-7)10-2-5(15)4-14/h3,5,14-15H,2,4H2,1H3,(H,10,12).
What are the key properties of methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate?
methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate has a molecular weight of 272.22 g/mol, XLogP of -1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylate is sourced from PubChem (CID 15914243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).