6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid

C9H12N4O6 — CID 70449470

IUPAC6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid
SMILESCc1nc([N+](=O)[O-])c(C(=O)O)nc1NCC(O)CO
InChIInChI=1S/C9H12N4O6/c1-4-7(10-2-5(15)3-14)12-6(9(16)17)8(11-4)13(18)19/h5,14-15H,2-3H2,1H3,(H,10,12)(H,16,17)
InChIKeyOHCFDNFSIDAWSX-UHFFFAOYSA-N
MW272.22 g/mol
LogP-0.84
Rot. Bonds6

About 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid

6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid (PubChem CID 70449470) has the molecular formula C9H12N4O6 and a molecular weight of 272.22 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid
PubChem CID70449470
Molecular FormulaC9H12N4O6
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid
SMILESCc1nc([N+](=O)[O-])c(C(=O)O)nc1NCC(O)CO
InChIInChI=1S/C9H12N4O6/c1-4-7(10-2-5(15)3-14)12-6(9(16)17)8(11-4)13(18)19/h5,14-15H,2-3H2,1H3,(H,10,12)(H,16,17)
InChIKeyOHCFDNFSIDAWSX-UHFFFAOYSA-N
XLogP-0.84
TPSA158.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-0.84
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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Related Compounds

Methyl 6-[(2,3-dihydroxypropyl)amino]-3-nitropyrazine-2-carboxylate
CID 15914243
3,6-Bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid
CID 11508473
6-(2,3-Dihydroxypropylamino)-3-nitropyrazine-2-carboxylic acid
CID 70449054
3,6-Bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid;ethane
CID 143255811
3,5-Bis(propylamino)pyrazine-2,6-dicarboxylic acid
CID 172763701

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid?
The IUPAC name of 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid (CID 70449470) is 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid?
The canonical SMILES for 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid is Cc1nc([N+](=O)[O-])c(C(=O)O)nc1NCC(O)CO.
What is the InChIKey of 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid?
The InChIKey is OHCFDNFSIDAWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6/c1-4-7(10-2-5(15)3-14)12-6(9(16)17)8(11-4)13(18)19/h5,14-15H,2-3H2,1H3,(H,10,12)(H,16,17).
What are the key properties of 6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid?
6-(2,3-dihydroxypropylamino)-5-methyl-3-nitropyrazine-2-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of -0.84, 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)-5-methyl-3-nitropyrazine-2-carboxylic acid is sourced from PubChem (CID 70449470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).