(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol

C15H20BrNO4 — CID 107007531

IUPAC(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol
SMILESC=CCCCCCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrNO4/c1-3-4-5-6-7-8-21-15-13(11(2)18)9-12(16)10-14(15)17(19)20/h3,9-11,18H,1,4-8H2,2H3/t11-/m1/s1
InChIKeyVWPHPORPBUEGPI-LLVKDONJSA-N
MW358.23 g/mol
LogP4.54
Rot. Bonds9

About (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol

(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol (PubChem CID 107007531) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol
PubChem CID107007531
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol
SMILESC=CCCCCCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrNO4/c1-3-4-5-6-7-8-21-15-13(11(2)18)9-12(16)10-14(15)17(19)20/h3,9-11,18H,1,4-8H2,2H3/t11-/m1/s1
InChIKeyVWPHPORPBUEGPI-LLVKDONJSA-N
XLogP4.54
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
(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-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(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-hept-6-enoxy-3-nitrophenyl)ethanol?
The IUPAC name of (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol (CID 107007531) is (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol.
What is the SMILES notation for (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol?
The canonical SMILES for (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol is C=CCCCCCOc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol?
The InChIKey is VWPHPORPBUEGPI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-3-4-5-6-7-8-21-15-13(11(2)18)9-12(16)10-14(15)17(19)20/h3,9-11,18H,1,4-8H2,2H3/t11-/m1/s1.
What are the key properties of (1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol?
(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol has a molecular weight of 358.23 g/mol, XLogP of 4.54, 9 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-hept-6-enoxy-3-nitrophenyl)ethanol is sourced from PubChem (CID 107007531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).