3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol

C10H12BrNO2 — CID 117398339

IUPAC3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol
SMILESOc1c(Br)ccc(C2CCNC2)c1O
InChIInChI=1S/C10H12BrNO2/c11-8-2-1-7(9(13)10(8)14)6-3-4-12-5-6/h1-2,6,12-14H,3-5H2
InChIKeyYZQZAEPTMAVFDH-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.94
Rot. Bonds1

About 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol

3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol (PubChem CID 117398339) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol
PubChem CID117398339
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol
SMILESOc1c(Br)ccc(C2CCNC2)c1O
InChIInChI=1S/C10H12BrNO2/c11-8-2-1-7(9(13)10(8)14)6-3-4-12-5-6/h1-2,6,12-14H,3-5H2
InChIKeyYZQZAEPTMAVFDH-UHFFFAOYSA-N
XLogP1.94
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-piperidin-4-ylphenol
CID 82623407
(3R)-3-(2-bromophenyl)pyrrolidine
CID 95447261
3-(3-bromo-2-fluorophenyl)pyrrolidine
CID 83720848
2-methylsulfanyl-6-[(3S)-pyrrolidin-3-yl]phenol
CID 131145885
2-amino-3-pyrrolidin-3-ylphenol
CID 117103712
3-chloro-6-piperidin-3-ylbenzene-1,2-diol
CID 117327832
4-bromo-3-fluoro-2-pyrrolidin-3-ylphenol
CID 84710037
3-chloro-6-piperidin-4-ylbenzene-1,2-diol
CID 117327816
3-(2-bromo-5-methoxyphenyl)pyrrolidine
CID 83730911
3-(2-bromo-6-methylphenyl)pyrrolidine
CID 117103930
3-bromo-4-[(3S)-pyrrolidin-3-yl]pyridine
CID 99905887
5-fluoro-2-[(3S)-pyrrolidin-3-yl]phenol
CID 96744761

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol?
The IUPAC name of 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol (CID 117398339) is 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol.
What is the SMILES notation for 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol?
The canonical SMILES for 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol is Oc1c(Br)ccc(C2CCNC2)c1O.
What is the InChIKey of 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol?
The InChIKey is YZQZAEPTMAVFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-8-2-1-7(9(13)10(8)14)6-3-4-12-5-6/h1-2,6,12-14H,3-5H2.
What are the key properties of 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol?
3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol has a molecular weight of 258.11 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol is sourced from PubChem (CID 117398339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).