1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide

C5H12BrNO4 — CID 174751495

IUPAC1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide
SMILESBr.OC1CN(C(O)O)CC1O
InChIInChI=1S/C5H11NO4.BrH/c7-3-1-6(5(9)10)2-4(3)8;/h3-5,7-10H,1-2H2;1H
InChIKeyRACYQZANIIYOEX-UHFFFAOYSA-N
MW230.06 g/mol
LogP-2.13
Rot. Bonds1

About 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide

1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide (PubChem CID 174751495) has the molecular formula C5H12BrNO4 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide.

Molecular Properties

Compound Name1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide
PubChem CID174751495
Molecular FormulaC5H12BrNO4
Molecular Weight230.06 g/mol
Exact Mass228.99
IUPAC Name1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide
SMILESBr.OC1CN(C(O)O)CC1O
InChIInChI=1S/C5H11NO4.BrH/c7-3-1-6(5(9)10)2-4(3)8;/h3-5,7-10H,1-2H2;1H
InChIKeyRACYQZANIIYOEX-UHFFFAOYSA-N
XLogP-2.13
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide?
The IUPAC name of 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide (CID 174751495) is 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide.
What is the SMILES notation for 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide?
The canonical SMILES for 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide is Br.OC1CN(C(O)O)CC1O.
What is the InChIKey of 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide?
The InChIKey is RACYQZANIIYOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4.BrH/c7-3-1-6(5(9)10)2-4(3)8;/h3-5,7-10H,1-2H2;1H.
What are the key properties of 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide?
1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide has a molecular weight of 230.06 g/mol, XLogP of -2.13, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dihydroxymethyl)pyrrolidine-3,4-diol;hydrobromide is sourced from PubChem (CID 174751495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).