4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide

C11H14N4O5 — CID 106669692

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CC(O)C(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O5/c12-11(13-18)6-1-2-7(8(3-6)15(19)20)14-4-9(16)10(17)5-14/h1-3,9-10,16-18H,4-5H2,(H2,12,13)
InChIKeyIDIBLHHRSSMSNC-UHFFFAOYSA-N
MW282.26 g/mol
LogP-0.77
Rot. Bonds3

About 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide

4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 106669692) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID106669692
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CC(O)C(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O5/c12-11(13-18)6-1-2-7(8(3-6)15(19)20)14-4-9(16)10(17)5-14/h1-3,9-10,16-18H,4-5H2,(H2,12,13)
InChIKeyIDIBLHHRSSMSNC-UHFFFAOYSA-N
XLogP-0.77
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935316
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
4-(4-bromopyrazol-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 55037069
4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82992525
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935425
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 106673469
6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470430
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 106669692) is 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide is N/C(=N/O)c1ccc(N2CC(O)C(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is IDIBLHHRSSMSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c12-11(13-18)6-1-2-7(8(3-6)15(19)20)14-4-9(16)10(17)5-14/h1-3,9-10,16-18H,4-5H2,(H2,12,13).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 282.26 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 106669692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).