6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid

C8H8N2O6 — CID 59585200

IUPAC6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid
SMILESNCNC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C8H8N2O6/c9-2-10-7(13)4-1-3(11)5(12)6(16-4)8(14)15/h1,12H,2,9H2,(H,10,13)(H,14,15)
InChIKeyCSGUMVVSQSWCNJ-UHFFFAOYSA-N
MW228.16 g/mol
LogP-1.31
Rot. Bonds3

About 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid

6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid (PubChem CID 59585200) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid
PubChem CID59585200
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid
SMILESNCNC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C8H8N2O6/c9-2-10-7(13)4-1-3(11)5(12)6(16-4)8(14)15/h1,12H,2,9H2,(H,10,13)(H,14,15)
InChIKeyCSGUMVVSQSWCNJ-UHFFFAOYSA-N
XLogP-1.31
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid?
The IUPAC name of 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid (CID 59585200) is 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid is NCNC(=O)c1cc(=O)c(O)c(C(=O)O)o1.
What is the InChIKey of 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid?
The InChIKey is CSGUMVVSQSWCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6/c9-2-10-7(13)4-1-3(11)5(12)6(16-4)8(14)15/h1,12H,2,9H2,(H,10,13)(H,14,15).
What are the key properties of 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid?
6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid has a molecular weight of 228.16 g/mol, XLogP of -1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 59585200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).