(1S)-2-bromo-1-(4-isocyanophenyl)ethanol

C9H8BrNO — CID 59261886

IUPAC(1S)-2-bromo-1-(4-isocyanophenyl)ethanol
SMILES[C-]#[N+]c1ccc([C@H](O)CBr)cc1
InChIInChI=1S/C9H8BrNO/c1-11-8-4-2-7(3-5-8)9(12)6-10/h2-5,9,12H,6H2/t9-/m1/s1
InChIKeyIHZRYWDIRQZVCK-SECBINFHSA-N
MW226.07 g/mol
LogP2.67
Rot. Bonds2

About (1S)-2-bromo-1-(4-isocyanophenyl)ethanol

(1S)-2-bromo-1-(4-isocyanophenyl)ethanol (PubChem CID 59261886) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is (1S)-2-bromo-1-(4-isocyanophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-bromo-1-(4-isocyanophenyl)ethanol
PubChem CID59261886
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name(1S)-2-bromo-1-(4-isocyanophenyl)ethanol
SMILES[C-]#[N+]c1ccc([C@H](O)CBr)cc1
InChIInChI=1S/C9H8BrNO/c1-11-8-4-2-7(3-5-8)9(12)6-10/h2-5,9,12H,6H2/t9-/m1/s1
InChIKeyIHZRYWDIRQZVCK-SECBINFHSA-N
XLogP2.67
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol?
The IUPAC name of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol (CID 59261886) is (1S)-2-bromo-1-(4-isocyanophenyl)ethanol.
What is the SMILES notation for (1S)-2-bromo-1-(4-isocyanophenyl)ethanol?
The canonical SMILES for (1S)-2-bromo-1-(4-isocyanophenyl)ethanol is [C-]#[N+]c1ccc([C@H](O)CBr)cc1.
What is the InChIKey of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol?
The InChIKey is IHZRYWDIRQZVCK-SECBINFHSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-11-8-4-2-7(3-5-8)9(12)6-10/h2-5,9,12H,6H2/t9-/m1/s1.
What are the key properties of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol?
(1S)-2-bromo-1-(4-isocyanophenyl)ethanol has a molecular weight of 226.07 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-bromo-1-(4-isocyanophenyl)ethanol is sourced from PubChem (CID 59261886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).