1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol

C14H13BrN2O4 — CID 116542161

IUPAC1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccccn1
InChIInChI=1S/C14H13BrN2O4/c1-9(18)12-6-10(15)7-13(17(19)20)14(12)21-8-11-4-2-3-5-16-11/h2-7,9,18H,8H2,1H3
InChIKeyJRHJEGIUWZZPBH-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.38
Rot. Bonds5

About 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol

1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol (PubChem CID 116542161) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol
PubChem CID116542161
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccccn1
InChIInChI=1S/C14H13BrN2O4/c1-9(18)12-6-10(15)7-13(17(19)20)14(12)21-8-11-4-2-3-5-16-11/h2-7,9,18H,8H2,1H3
InChIKeyJRHJEGIUWZZPBH-UHFFFAOYSA-N
XLogP3.38
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542168
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol
CID 104890811
(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890659
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542154
(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890824
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol (CID 116542161) is 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol is CC(O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccccn1.
What is the InChIKey of 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol?
The InChIKey is JRHJEGIUWZZPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-9(18)12-6-10(15)7-13(17(19)20)14(12)21-8-11-4-2-3-5-16-11/h2-7,9,18H,8H2,1H3.
What are the key properties of 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol?
1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol has a molecular weight of 353.17 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 116542161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).