3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile

C13H14BrN3O3 — CID 118920401

IUPAC3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile
SMILESCC1=C(Br)C(=O)N(c2noc(C(C)(C)C)c2C#N)C1O
InChIInChI=1S/C13H14BrN3O3/c1-6-8(14)12(19)17(11(6)18)10-7(5-15)9(20-16-10)13(2,3)4/h11,18H,1-4H3
InChIKeyLVOQYMWTFGMFFG-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.18
Rot. Bonds1

About 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile

3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile (PubChem CID 118920401) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile
PubChem CID118920401
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile
SMILESCC1=C(Br)C(=O)N(c2noc(C(C)(C)C)c2C#N)C1O
InChIInChI=1S/C13H14BrN3O3/c1-6-8(14)12(19)17(11(6)18)10-7(5-15)9(20-16-10)13(2,3)4/h11,18H,1-4H3
InChIKeyLVOQYMWTFGMFFG-UHFFFAOYSA-N
XLogP2.18
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
CID 142474447
4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one
CID 121320571
1-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-5-hydroxy-3-methylimidazolidine-2,4-dione
CID 70499415
5-(5-hydroxy-3-methyl-2-oxoimidazolidin-1-yl)-3-methyl-1,2-oxazole-4-carbonitrile
CID 70554917
4-bromo-5-tert-butyl-3-methyl-1,2-oxazole
CID 135170621
3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile
CID 118920446
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
CID 82373257
1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-ethyl-2-hydroxy-2H-pyrrol-5-one
CID 118920372
3-tert-butyl-5,7-dimethyl-[1,2]oxazolo[3,4-d]pyrimidine-4,6-dione
CID 67989890
5-amino-3-(4-hydroxypiperidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 102795780
1-(3-tert-butyl-1,2-oxazol-5-yl)-5-hydroxyimidazolidine-2,4-dione
CID 70491766
4-chloro-2-hydroxy-3-methyl-1-[5-(1-phenylethyl)-1,2-oxazol-3-yl]-2H-pyrrol-5-one
CID 118920379

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile (CID 118920401) is 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile is CC1=C(Br)C(=O)N(c2noc(C(C)(C)C)c2C#N)C1O.
What is the InChIKey of 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile?
The InChIKey is LVOQYMWTFGMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-6-8(14)12(19)17(11(6)18)10-7(5-15)9(20-16-10)13(2,3)4/h11,18H,1-4H3.
What are the key properties of 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile?
3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile has a molecular weight of 340.18 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 118920401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).