(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol

C11H14BrNO5 — CID 104890698

IUPAC(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
SMILESCCOCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrNO5/c1-3-17-6-18-11-9(7(2)14)4-8(12)5-10(11)13(15)16/h4-5,7,14H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyXEZGVLPAFYEFBI-SSDOTTSWSA-N
MW320.14 g/mol
LogP2.78
Rot. Bonds6

About (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol

(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol (PubChem CID 104890698) has the molecular formula C11H14BrNO5 and a molecular weight of 320.14 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
PubChem CID104890698
Molecular FormulaC11H14BrNO5
Molecular Weight320.14 g/mol
Exact Mass319.01
IUPAC Name(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
SMILESCCOCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrNO5/c1-3-17-6-18-11-9(7(2)14)4-8(12)5-10(11)13(15)16/h4-5,7,14H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyXEZGVLPAFYEFBI-SSDOTTSWSA-N
XLogP2.78
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
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-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542168
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol (CID 104890698) is (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol is CCOCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol?
The InChIKey is XEZGVLPAFYEFBI-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14BrNO5/c1-3-17-6-18-11-9(7(2)14)4-8(12)5-10(11)13(15)16/h4-5,7,14H,3,6H2,1-2H3/t7-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol?
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol has a molecular weight of 320.14 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 104890698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).