1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol

C14H20BrNO5 — CID 103034221

IUPAC1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
SMILESCOC(C)(C)CCOc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrNO5/c1-9(17)11-7-10(15)8-12(16(18)19)13(11)21-6-5-14(2,3)20-4/h7-9,17H,5-6H2,1-4H3
InChIKeyVXDDPXXYJGGBOK-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.60
Rot. Bonds7

About 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol

1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol (PubChem CID 103034221) has the molecular formula C14H20BrNO5 and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
PubChem CID103034221
Molecular FormulaC14H20BrNO5
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
SMILESCOC(C)(C)CCOc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrNO5/c1-9(17)11-7-10(15)8-12(16(18)19)13(11)21-6-5-14(2,3)20-4/h7-9,17H,5-6H2,1-4H3
InChIKeyVXDDPXXYJGGBOK-UHFFFAOYSA-N
XLogP3.60
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.60
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

(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
(1R)-1-[5-bromo-3-nitro-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 104890700
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114494511
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol
CID 104930681

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol (CID 103034221) is 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol is COC(C)(C)CCOc1c(C(C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol?
The InChIKey is VXDDPXXYJGGBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO5/c1-9(17)11-7-10(15)8-12(16(18)19)13(11)21-6-5-14(2,3)20-4/h7-9,17H,5-6H2,1-4H3.
What are the key properties of 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol?
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol has a molecular weight of 362.22 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 103034221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).