1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

C6H12NO5+ — CID 89313279

IUPAC1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESOCC1=[N+](O)C(CO)C(O)C1O
InChIInChI=1S/C6H12NO5/c8-1-3-5(10)6(11)4(2-9)7(3)12/h3,5-6,8-12H,1-2H2/q+1
InChIKeyDLWMMMRRKVINKV-UHFFFAOYSA-N
MW178.16 g/mol
LogP-3.08
Rot. Bonds2

About 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (PubChem CID 89313279) has the molecular formula C6H12NO5+ and a molecular weight of 178.16 g/mol. Its IUPAC name is 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.

Molecular Properties

Compound Name1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
PubChem CID89313279
Molecular FormulaC6H12NO5+
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESOCC1=[N+](O)C(CO)C(O)C1O
InChIInChI=1S/C6H12NO5/c8-1-3-5(10)6(11)4(2-9)7(3)12/h3,5-6,8-12H,1-2H2/q+1
InChIKeyDLWMMMRRKVINKV-UHFFFAOYSA-N
XLogP-3.08
TPSA104.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The IUPAC name of 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (CID 89313279) is 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.
What is the SMILES notation for 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The canonical SMILES for 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is OCC1=[N+](O)C(CO)C(O)C1O.
What is the InChIKey of 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The InChIKey is DLWMMMRRKVINKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO5/c8-1-3-5(10)6(11)4(2-9)7(3)12/h3,5-6,8-12H,1-2H2/q+1.
What are the key properties of 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol has a molecular weight of 178.16 g/mol, XLogP of -3.08, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is sourced from PubChem (CID 89313279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).