(1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane

C27H21Br2N3O3 — CID 161260604

IUPAC(1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane
SMILES[C-]#[N+]c1ccc(C(=O)CBr)cc1.[C-]#[N+]c1ccc([C@H](O)CBr)cc1.[C-]#[N+]c1ccc([C@H]2CO2)cc1
InChIInChI=1S/C9H8BrNO.C9H6BrNO.C9H7NO/c2*1-11-8-4-2-7(3-5-8)9(12)6-10;1-10-8-4-2-7(3-5-8)9-6-11-9/h2-5,9,12H,6H2;2-5H,6H2;2-5,9H,6H2/t9-;;9-/m1.1/s1
InChIKeyVCMOMCXQPRHYMI-VWUMEMQDSA-N
MW595.29 g/mol
LogP7.79
Rot. Bonds5

About (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane

(1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane (PubChem CID 161260604) has the molecular formula C27H21Br2N3O3 and a molecular weight of 595.29 g/mol. Its IUPAC name is (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane.

Molecular Properties

Compound Name(1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane
PubChem CID161260604
Molecular FormulaC27H21Br2N3O3
Molecular Weight595.29 g/mol
Exact Mass592.99
IUPAC Name(1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane
SMILES[C-]#[N+]c1ccc(C(=O)CBr)cc1.[C-]#[N+]c1ccc([C@H](O)CBr)cc1.[C-]#[N+]c1ccc([C@H]2CO2)cc1
InChIInChI=1S/C9H8BrNO.C9H6BrNO.C9H7NO/c2*1-11-8-4-2-7(3-5-8)9(12)6-10;1-10-8-4-2-7(3-5-8)9-6-11-9/h2-5,9,12H,6H2;2-5H,6H2;2-5,9H,6H2/t9-;;9-/m1.1/s1
InChIKeyVCMOMCXQPRHYMI-VWUMEMQDSA-N
XLogP7.79
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.29
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-bromo-1-(4-isocyanophenyl)ethanol
CID 59261886
3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one
CID 171744513
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
2-bromo-1-(3-isocyanophenyl)ethanone
CID 58930779
2-bromo-1-(4-cyclohexylphenyl)ethanol
CID 116863188
(2S)-2-[4-[(2S)-oxiran-2-yl]phenyl]oxirane
CID 91864912
molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide
CID 160638447
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897
2-[4-(bromomethyl)phenyl]oxirane
CID 91343317
2-[4-(1,3-dioxolan-4-yl)phenyl]-2-hydroxyacetic acid
CID 117321357
2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone
CID 58510127

Frequently Asked Questions

What is the IUPAC name of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane?
The IUPAC name of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane (CID 161260604) is (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane.
What is the SMILES notation for (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane?
The canonical SMILES for (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane is [C-]#[N+]c1ccc(C(=O)CBr)cc1.[C-]#[N+]c1ccc([C@H](O)CBr)cc1.[C-]#[N+]c1ccc([C@H]2CO2)cc1.
What is the InChIKey of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane?
The InChIKey is VCMOMCXQPRHYMI-VWUMEMQDSA-N. The full InChI is InChI=1S/C9H8BrNO.C9H6BrNO.C9H7NO/c2*1-11-8-4-2-7(3-5-8)9(12)6-10;1-10-8-4-2-7(3-5-8)9-6-11-9/h2-5,9,12H,6H2;2-5H,6H2;2-5,9H,6H2/t9-;;9-/m1.1/s1.
What are the key properties of (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane?
(1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane has a molecular weight of 595.29 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-bromo-1-(4-isocyanophenyl)ethanol;2-bromo-1-(4-isocyanophenyl)ethanone;(2S)-2-(4-isocyanophenyl)oxirane is sourced from PubChem (CID 161260604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).