(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol

C12H12BrN3O5 — CID 104890665

IUPAC(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCc1nc(COc2c([C@@H](C)O)cc(Br)cc2[N+](=O)[O-])no1
InChIInChI=1S/C12H12BrN3O5/c1-6(17)9-3-8(13)4-10(16(18)19)12(9)20-5-11-14-7(2)21-15-11/h3-4,6,17H,5H2,1-2H3/t6-/m1/s1
InChIKeyPHPCDMZYGVPBHD-ZCFIWIBFSA-N
MW358.15 g/mol
LogP2.68
Rot. Bonds5

About (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol

(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol (PubChem CID 104890665) has the molecular formula C12H12BrN3O5 and a molecular weight of 358.15 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
PubChem CID104890665
Molecular FormulaC12H12BrN3O5
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Name(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCc1nc(COc2c([C@@H](C)O)cc(Br)cc2[N+](=O)[O-])no1
InChIInChI=1S/C12H12BrN3O5/c1-6(17)9-3-8(13)4-10(16(18)19)12(9)20-5-11-14-7(2)21-15-11/h3-4,6,17H,5H2,1-2H3/t6-/m1/s1
InChIKeyPHPCDMZYGVPBHD-ZCFIWIBFSA-N
XLogP2.68
TPSA111.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890824
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
(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
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol
CID 104890811

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol (CID 104890665) is (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol is Cc1nc(COc2c([C@@H](C)O)cc(Br)cc2[N+](=O)[O-])no1.
What is the InChIKey of (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
The InChIKey is PHPCDMZYGVPBHD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12BrN3O5/c1-6(17)9-3-8(13)4-10(16(18)19)12(9)20-5-11-14-7(2)21-15-11/h3-4,6,17H,5H2,1-2H3/t6-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol has a molecular weight of 358.15 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol is sourced from PubChem (CID 104890665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).