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

C15H20BrNO4 — CID 104890823

IUPAC(1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCC1CCCCC1
InChIInChI=1S/C15H20BrNO4/c1-10(18)13-7-12(16)8-14(17(19)20)15(13)21-9-11-5-3-2-4-6-11/h7-8,10-11,18H,2-6,9H2,1H3/t10-/m1/s1
InChIKeyMRWWPNFHHJXQJF-SNVBAGLBSA-N
MW358.23 g/mol
LogP4.37
Rot. Bonds5

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

(1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol (PubChem CID 104890823) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol
PubChem CID104890823
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCC1CCCCC1
InChIInChI=1S/C15H20BrNO4/c1-10(18)13-7-12(16)8-14(17(19)20)15(13)21-9-11-5-3-2-4-6-11/h7-8,10-11,18H,2-6,9H2,1H3/t10-/m1/s1
InChIKeyMRWWPNFHHJXQJF-SNVBAGLBSA-N
XLogP4.37
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol (CID 104890823) is (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol is C[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCC1CCCCC1.
What is the InChIKey of (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol?
The InChIKey is MRWWPNFHHJXQJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-10(18)13-7-12(16)8-14(17(19)20)15(13)21-9-11-5-3-2-4-6-11/h7-8,10-11,18H,2-6,9H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol?
(1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol has a molecular weight of 358.23 g/mol, XLogP of 4.37, 5 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-(cyclohexylmethoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 104890823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).