N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide

C10H9N5O4S — CID 76937844

IUPACN'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])cc2C(N)=NO)o1
InChIInChI=1S/C10H9N5O4S/c1-5-12-13-10(19-5)20-8-3-2-6(15(17)18)4-7(8)9(11)14-16/h2-4,16H,1H3,(H2,11,14)
InChIKeyPMYIJBQAFZOMIZ-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.53
Rot. Bonds4

About N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide

N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide (PubChem CID 76937844) has the molecular formula C10H9N5O4S and a molecular weight of 295.28 g/mol. Its IUPAC name is N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
PubChem CID76937844
Molecular FormulaC10H9N5O4S
Molecular Weight295.28 g/mol
Exact Mass295.04
IUPAC NameN'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])cc2C(N)=NO)o1
InChIInChI=1S/C10H9N5O4S/c1-5-12-13-10(19-5)20-8-3-2-6(15(17)18)4-7(8)9(11)14-16/h2-4,16H,1H3,(H2,11,14)
InChIKeyPMYIJBQAFZOMIZ-UHFFFAOYSA-N
XLogP1.53
TPSA140.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81273221
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60726430

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide (CID 76937844) is N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide is Cc1nnc(Sc2ccc([N+](=O)[O-])cc2C(N)=NO)o1.
What is the InChIKey of N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide?
The InChIKey is PMYIJBQAFZOMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4S/c1-5-12-13-10(19-5)20-8-3-2-6(15(17)18)4-7(8)9(11)14-16/h2-4,16H,1H3,(H2,11,14).
What are the key properties of N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide has a molecular weight of 295.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76937844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).