(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C12H13Br2NO3 — CID 136518776

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C12H13Br2NO3/c1-12(18)2-3-15(6-12)11(17)7-4-8(13)10(16)9(14)5-7/h4-5,16,18H,2-3,6H2,1H3
InChIKeyRWUKVKCDKWIODR-UHFFFAOYSA-N
MW379.05 g/mol
LogP2.51
Rot. Bonds1

About (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 136518776) has the molecular formula C12H13Br2NO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID136518776
Molecular FormulaC12H13Br2NO3
Molecular Weight379.05 g/mol
Exact Mass376.93
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C12H13Br2NO3/c1-12(18)2-3-15(6-12)11(17)7-4-8(13)10(16)9(14)5-7/h4-5,16,18H,2-3,6H2,1H3
InChIKeyRWUKVKCDKWIODR-UHFFFAOYSA-N
XLogP2.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
(2-amino-6-methyl-4-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358238
(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113463392
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727013
4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 103766238
(5-bromo-2-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727006
(2-tert-butyl-6-chloro-4-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355788
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 136518776) is (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cc(Br)c(O)c(Br)c2)C1.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is RWUKVKCDKWIODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3/c1-12(18)2-3-15(6-12)11(17)7-4-8(13)10(16)9(14)5-7/h4-5,16,18H,2-3,6H2,1H3.
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 379.05 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 136518776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).