2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide

C6H13N3O3 — CID 106669730

IUPAC2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide
SMILESNC(CN1CC(O)C(O)C1)=NO
InChIInChI=1S/C6H13N3O3/c7-6(8-12)3-9-1-4(10)5(11)2-9/h4-5,10-12H,1-3H2,(H2,7,8)
InChIKeyBSMKOEYJLRGJCI-UHFFFAOYSA-N
MW175.19 g/mol
LogP-2.23
Rot. Bonds2

About 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide

2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide (PubChem CID 106669730) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide
PubChem CID106669730
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide
SMILESNC(CN1CC(O)C(O)C1)=NO
InChIInChI=1S/C6H13N3O3/c7-6(8-12)3-9-1-4(10)5(11)2-9/h4-5,10-12H,1-3H2,(H2,7,8)
InChIKeyBSMKOEYJLRGJCI-UHFFFAOYSA-N
XLogP-2.23
TPSA102.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-2.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide?
The IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide (CID 106669730) is 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide?
The canonical SMILES for 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide is NC(CN1CC(O)C(O)C1)=NO.
What is the InChIKey of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide?
The InChIKey is BSMKOEYJLRGJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3/c7-6(8-12)3-9-1-4(10)5(11)2-9/h4-5,10-12H,1-3H2,(H2,7,8).
What are the key properties of 2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide?
2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyethanimidamide has a molecular weight of 175.19 g/mol, XLogP of -2.23, 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'-hydroxyethanimidamide is sourced from PubChem (CID 106669730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).