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

C13H18BrNO4 — CID 104890668

IUPAC(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
SMILESCC(C)CCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO4/c1-8(2)4-5-19-13-11(9(3)16)6-10(14)7-12(13)15(17)18/h6-9,16H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyPBWHLVUBEOLLIB-SECBINFHSA-N
MW332.19 g/mol
LogP3.84
Rot. Bonds6

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

(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol (PubChem CID 104890668) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
PubChem CID104890668
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
SMILESCC(C)CCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO4/c1-8(2)4-5-19-13-11(9(3)16)6-10(14)7-12(13)15(17)18/h6-9,16H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyPBWHLVUBEOLLIB-SECBINFHSA-N
XLogP3.84
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
(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
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221
(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol
CID 107007531
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol (CID 104890668) is (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol is CC(C)CCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol?
The InChIKey is PBWHLVUBEOLLIB-SECBINFHSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-8(2)4-5-19-13-11(9(3)16)6-10(14)7-12(13)15(17)18/h6-9,16H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol?
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol has a molecular weight of 332.19 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 104890668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).