(4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol

C11H12BrNO4 — CID 102482671

IUPAC(4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol
SMILESO=[N+]([O-])[C@H]1COC(O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4/c12-8-3-1-7(2-4-8)9-5-11(14)17-6-10(9)13(15)16/h1-4,9-11,14H,5-6H2/t9-,10+,11?/m1/s1
InChIKeyYWTUZXLRORCZLE-JKIOLJMWSA-N
MW302.12 g/mol
LogP1.92
Rot. Bonds2

About (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol

(4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol (PubChem CID 102482671) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol.

Molecular Properties

Compound Name(4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol
PubChem CID102482671
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name(4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol
SMILESO=[N+]([O-])[C@H]1COC(O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4/c12-8-3-1-7(2-4-8)9-5-11(14)17-6-10(9)13(15)16/h1-4,9-11,14H,5-6H2/t9-,10+,11?/m1/s1
InChIKeyYWTUZXLRORCZLE-JKIOLJMWSA-N
XLogP1.92
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.92
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 (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol?
The IUPAC name of (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol (CID 102482671) is (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol.
What is the SMILES notation for (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol?
The canonical SMILES for (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol is O=[N+]([O-])[C@H]1COC(O)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol?
The InChIKey is YWTUZXLRORCZLE-JKIOLJMWSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-8-3-1-7(2-4-8)9-5-11(14)17-6-10(9)13(15)16/h1-4,9-11,14H,5-6H2/t9-,10+,11?/m1/s1.
What are the key properties of (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol?
(4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol has a molecular weight of 302.12 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol is sourced from PubChem (CID 102482671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).