6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid

C8H10N4O6 — CID 70449054

IUPAC6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O6/c13-3-4(14)1-9-5-2-10-7(12(17)18)6(11-5)8(15)16/h2,4,13-14H,1,3H2,(H,9,11)(H,15,16)
InChIKeyIWDOTMBKWMUUOC-UHFFFAOYSA-N
MW258.19 g/mol
LogP-1.15
Rot. Bonds6

About 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid

6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid (PubChem CID 70449054) has the molecular formula C8H10N4O6 and a molecular weight of 258.19 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid
PubChem CID70449054
Molecular FormulaC8H10N4O6
Molecular Weight258.19 g/mol
Exact Mass258.06
IUPAC Name6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O6/c13-3-4(14)1-9-5-2-10-7(12(17)18)6(11-5)8(15)16/h2,4,13-14H,1,3H2,(H,9,11)(H,15,16)
InChIKeyIWDOTMBKWMUUOC-UHFFFAOYSA-N
XLogP-1.15
TPSA158.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid?
The IUPAC name of 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid (CID 70449054) is 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid?
The canonical SMILES for 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid is O=C(O)c1nc(NCC(O)CO)cnc1[N+](=O)[O-].
What is the InChIKey of 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid?
The InChIKey is IWDOTMBKWMUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O6/c13-3-4(14)1-9-5-2-10-7(12(17)18)6(11-5)8(15)16/h2,4,13-14H,1,3H2,(H,9,11)(H,15,16).
What are the key properties of 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid?
6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid has a molecular weight of 258.19 g/mol, XLogP of -1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid is sourced from PubChem (CID 70449054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).