(2S)-2-(4-bromophenyl)-2-nitroethanol

C8H8BrNO3 — CID 87391493

IUPAC(2S)-2-(4-bromophenyl)-2-nitroethanol
SMILESO=[N+]([O-])[C@H](CO)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO3/c9-7-3-1-6(2-4-7)8(5-11)10(12)13/h1-4,8,11H,5H2/t8-/m1/s1
InChIKeyPUERBKVGLLIHQN-MRVPVSSYSA-N
MW246.06 g/mol
LogP1.76
Rot. Bonds3

About (2S)-2-(4-bromophenyl)-2-nitroethanol

(2S)-2-(4-bromophenyl)-2-nitroethanol (PubChem CID 87391493) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-nitroethanol.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-nitroethanol
PubChem CID87391493
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name(2S)-2-(4-bromophenyl)-2-nitroethanol
SMILESO=[N+]([O-])[C@H](CO)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO3/c9-7-3-1-6(2-4-7)8(5-11)10(12)13/h1-4,8,11H,5H2/t8-/m1/s1
InChIKeyPUERBKVGLLIHQN-MRVPVSSYSA-N
XLogP1.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-(4-bromophenyl)-2-nitroethanol?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-nitroethanol (CID 87391493) is (2S)-2-(4-bromophenyl)-2-nitroethanol.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-nitroethanol?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-nitroethanol is O=[N+]([O-])[C@H](CO)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-nitroethanol?
The InChIKey is PUERBKVGLLIHQN-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c9-7-3-1-6(2-4-7)8(5-11)10(12)13/h1-4,8,11H,5H2/t8-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-nitroethanol?
(2S)-2-(4-bromophenyl)-2-nitroethanol has a molecular weight of 246.06 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-nitroethanol is sourced from PubChem (CID 87391493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).