2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide

C12H15N3O3S — CID 76982850

IUPAC2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])ccc1SC1CCCC1
InChIInChI=1S/C12H15N3O3S/c13-12(14-16)10-7-8(15(17)18)5-6-11(10)19-9-3-1-2-4-9/h5-7,9,16H,1-4H2,(H2,13,14)
InChIKeyAGJVHBDHPDQJPO-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.72
Rot. Bonds4

About 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide

2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide (PubChem CID 76982850) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
PubChem CID76982850
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])ccc1SC1CCCC1
InChIInChI=1S/C12H15N3O3S/c13-12(14-16)10-7-8(15(17)18)5-6-11(10)19-9-3-1-2-4-9/h5-7,9,16H,1-4H2,(H2,13,14)
InChIKeyAGJVHBDHPDQJPO-UHFFFAOYSA-N
XLogP2.72
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76950933
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
CID 76934968

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide?
The IUPAC name of 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide (CID 76982850) is 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide.
What is the SMILES notation for 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide?
The canonical SMILES for 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide is NC(=NO)c1cc([N+](=O)[O-])ccc1SC1CCCC1.
What is the InChIKey of 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide?
The InChIKey is AGJVHBDHPDQJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-12(14-16)10-7-8(15(17)18)5-6-11(10)19-9-3-1-2-4-9/h5-7,9,16H,1-4H2,(H2,13,14).
What are the key properties of 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide?
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide has a molecular weight of 281.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76982850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).