[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide

C9H12N5O4- — CID 89078886

IUPAC[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide
SMILES[N-]=NNCc1cc(=O)c(O)c(C(=O)NCCN)o1
InChIInChI=1S/C9H12N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3H,1-2,4,10H2,(H3-,11,12,13,16,17)/q-1
InChIKeyORSXPXNIKCOIED-UHFFFAOYSA-N
MW254.23 g/mol
LogP-0.94
Rot. Bonds6

About [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide

[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide (PubChem CID 89078886) has the molecular formula C9H12N5O4- and a molecular weight of 254.23 g/mol. Its IUPAC name is [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide.

Molecular Properties

Compound Name[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide
PubChem CID89078886
Molecular FormulaC9H12N5O4-
Molecular Weight254.23 g/mol
Exact Mass254.09
IUPAC Name[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide
SMILES[N-]=NNCc1cc(=O)c(O)c(C(=O)NCCN)o1
InChIInChI=1S/C9H12N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3H,1-2,4,10H2,(H3-,11,12,13,16,17)/q-1
InChIKeyORSXPXNIKCOIED-UHFFFAOYSA-N
XLogP-0.94
TPSA152.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-hydroxy-6-methyl-4-oxopyran-2-carboxamide
CID 54696511
N-(2-aminoethyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 54696514
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

Frequently Asked Questions

What is the IUPAC name of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide?
The IUPAC name of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide (CID 89078886) is [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide.
What is the SMILES notation for [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide?
The canonical SMILES for [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide is [N-]=NNCc1cc(=O)c(O)c(C(=O)NCCN)o1.
What is the InChIKey of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide?
The InChIKey is ORSXPXNIKCOIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3H,1-2,4,10H2,(H3-,11,12,13,16,17)/q-1.
What are the key properties of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide?
[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide has a molecular weight of 254.23 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylhydrazinylidene]azanide is sourced from PubChem (CID 89078886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).