N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide

C9H11N5O4 — CID 54696514

IUPACN-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
SMILES[N-]=[N+]=NCc1cc(=O)c(O)c(C(=O)NCCN)o1
InChIInChI=1S/C9H11N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3,16H,1-2,4,10H2,(H,12,17)
InChIKeyDZDIQFNHEUSOJJ-UHFFFAOYSA-N
MW253.22 g/mol
LogP-0.16
Rot. Bonds5

About N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide

N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide (PubChem CID 54696514) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
PubChem CID54696514
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC NameN-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
SMILES[N-]=[N+]=NCc1cc(=O)c(O)c(C(=O)NCCN)o1
InChIInChI=1S/C9H11N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3,16H,1-2,4,10H2,(H,12,17)
InChIKeyDZDIQFNHEUSOJJ-UHFFFAOYSA-N
XLogP-0.16
TPSA154.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]Acetamide
CID 21524751
N-(2-aminoethyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 54696509
N-(2-aminoethyl)-3-hydroxy-6-methyl-4-oxopyran-2-carboxamide
CID 54696511
N-(2-aminoethyl)-3-hydroxy-6-methyl-4-oxopyran-2-carboxamide;iron
CID 59283126
N-(2-aminoethyl)-3-hydroxy-6-methyl-4-oxopyran-2-carboxamide;gadolinium
CID 59283138
[[6-(2-Aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide
CID 89078885
N-(2-amino-2-methylpropyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 89390539
[[6-(2-Aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide
CID 89078886

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide (CID 54696514) is N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide is [N-]=[N+]=NCc1cc(=O)c(O)c(C(=O)NCCN)o1.
What is the InChIKey of N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The InChIKey is DZDIQFNHEUSOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3,16H,1-2,4,10H2,(H,12,17).
What are the key properties of N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide has a molecular weight of 253.22 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide is sourced from PubChem (CID 54696514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).