N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide

C9H11N3O4S — CID 55037385

IUPACN'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
SMILESN/C(=N/O)c1cc([N+](=O)[O-])ccc1SCCO
InChIInChI=1S/C9H11N3O4S/c10-9(11-14)7-5-6(12(15)16)1-2-8(7)17-4-3-13/h1-2,5,13-14H,3-4H2,(H2,10,11)
InChIKeyXOBZDXPOHCKHDP-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.77
Rot. Bonds5

About N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide

N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide (PubChem CID 55037385) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
PubChem CID55037385
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC NameN'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
SMILESN/C(=N/O)c1cc([N+](=O)[O-])ccc1SCCO
InChIInChI=1S/C9H11N3O4S/c10-9(11-14)7-5-6(12(15)16)1-2-8(7)17-4-3-13/h1-2,5,13-14H,3-4H2,(H2,10,11)
InChIKeyXOBZDXPOHCKHDP-UHFFFAOYSA-N
XLogP0.77
TPSA121.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935040
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
CID 76935214
N'-hydroxy-2-(2-hydroxyethoxy)-5-nitropyridine-3-carboximidamide
CID 55037210

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide (CID 55037385) is N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide is N/C(=N/O)c1cc([N+](=O)[O-])ccc1SCCO.
What is the InChIKey of N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide?
The InChIKey is XOBZDXPOHCKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c10-9(11-14)7-5-6(12(15)16)1-2-8(7)17-4-3-13/h1-2,5,13-14H,3-4H2,(H2,10,11).
What are the key properties of N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide has a molecular weight of 257.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 55037385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).