2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide

C12H17N3O3 — CID 114017234

IUPAC2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N2CC(O)C(O)C2)c(/C(N)=N/O)c1
InChIInChI=1S/C12H17N3O3/c1-7-2-3-9(8(4-7)12(13)14-18)15-5-10(16)11(17)6-15/h2-4,10-11,16-18H,5-6H2,1H3,(H2,13,14)
InChIKeyPBWDJBZIXINGAF-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.37
Rot. Bonds2

About 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide

2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide (PubChem CID 114017234) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
PubChem CID114017234
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N2CC(O)C(O)C2)c(/C(N)=N/O)c1
InChIInChI=1S/C12H17N3O3/c1-7-2-3-9(8(4-7)12(13)14-18)15-5-10(16)11(17)6-15/h2-4,10-11,16-18H,5-6H2,1H3,(H2,13,14)
InChIKeyPBWDJBZIXINGAF-UHFFFAOYSA-N
XLogP-0.37
TPSA102.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide 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-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide
CID 107930636
2-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930021
N'-hydroxy-5-methyl-2-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 107929898
N'-hydroxy-5-methyl-2-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 107929738
N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 114017220
2-fluoro-N'-hydroxy-4-methylbenzenecarboximidamide
CID 125466399
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929996
5-chloro-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944937
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929913
2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004286
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 79177638
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929923

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
The IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide (CID 114017234) is 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide is Cc1ccc(N2CC(O)C(O)C2)c(/C(N)=N/O)c1.
What is the InChIKey of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
The InChIKey is PBWDJBZIXINGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-2-3-9(8(4-7)12(13)14-18)15-5-10(16)11(17)6-15/h2-4,10-11,16-18H,5-6H2,1H3,(H2,13,14).
What are the key properties of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide has a molecular weight of 251.29 g/mol, XLogP of -0.37, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide is sourced from PubChem (CID 114017234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).