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

C12H12BrN3O5 — CID 116542154

IUPAC1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCc1nonc1COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O5/c1-6-10(15-21-14-6)5-20-12-9(7(2)17)3-8(13)4-11(12)16(18)19/h3-4,7,17H,5H2,1-2H3
InChIKeyWJRKGMLDWUBXSH-UHFFFAOYSA-N
MW358.15 g/mol
LogP2.68
Rot. Bonds5

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

1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol (PubChem CID 116542154) has the molecular formula C12H12BrN3O5 and a molecular weight of 358.15 g/mol. Its IUPAC name is 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
PubChem CID116542154
Molecular FormulaC12H12BrN3O5
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Name1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCc1nonc1COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O5/c1-6-10(15-21-14-6)5-20-12-9(7(2)17)3-8(13)4-11(12)16(18)19/h3-4,7,17H,5H2,1-2H3
InChIKeyWJRKGMLDWUBXSH-UHFFFAOYSA-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
(1R)-1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890665
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
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(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 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol (CID 116542154) is 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol is Cc1nonc1COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
The InChIKey is WJRKGMLDWUBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5/c1-6-10(15-21-14-6)5-20-12-9(7(2)17)3-8(13)4-11(12)16(18)19/h3-4,7,17H,5H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol?
1-[5-bromo-2-[(4-methyl-1,2,5-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 1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol is sourced from PubChem (CID 116542154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).