(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol

C13H13BrN2O5 — CID 104890824

IUPAC(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCc1cc(COc2c([C@@H](C)O)cc(Br)cc2[N+](=O)[O-])on1
InChIInChI=1S/C13H13BrN2O5/c1-7-3-10(21-15-7)6-20-13-11(8(2)17)4-9(14)5-12(13)16(18)19/h3-5,8,17H,6H2,1-2H3/t8-/m1/s1
InChIKeyOJGZOCQNRNPPAF-MRVPVSSYSA-N
MW357.16 g/mol
LogP3.29
Rot. Bonds5

About (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol

(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol (PubChem CID 104890824) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol
PubChem CID104890824
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCc1cc(COc2c([C@@H](C)O)cc(Br)cc2[N+](=O)[O-])on1
InChIInChI=1S/C13H13BrN2O5/c1-7-3-10(21-15-7)6-20-13-11(8(2)17)4-9(14)5-12(13)16(18)19/h3-5,8,17H,6H2,1-2H3/t8-/m1/s1
InChIKeyOJGZOCQNRNPPAF-MRVPVSSYSA-N
XLogP3.29
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol 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

(1R)-1-[5-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890692
(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890665
1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542154
1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542168
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890659
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol
CID 116542161
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol (CID 104890824) is (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol is Cc1cc(COc2c([C@@H](C)O)cc(Br)cc2[N+](=O)[O-])on1.
What is the InChIKey of (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol?
The InChIKey is OJGZOCQNRNPPAF-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c1-7-3-10(21-15-7)6-20-13-11(8(2)17)4-9(14)5-12(13)16(18)19/h3-5,8,17H,6H2,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol?
(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol has a molecular weight of 357.16 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol is sourced from PubChem (CID 104890824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).