(2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one

C11H7Br2NO5 — CID 57332751

IUPAC(2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C(Br)=C1Br
InChIInChI=1S/C11H7Br2NO5/c12-7-8(13)11(16)19-10(7)9(15)5-1-3-6(4-2-5)14(17)18/h1-4,9-10,15H/t9-,10-/m0/s1
InChIKeyOWYGUISOTPVTTM-UWVGGRQHSA-N
MW392.99 g/mol
LogP2.56
Rot. Bonds3

About (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one

(2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one (PubChem CID 57332751) has the molecular formula C11H7Br2NO5 and a molecular weight of 392.99 g/mol. Its IUPAC name is (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one
PubChem CID57332751
Molecular FormulaC11H7Br2NO5
Molecular Weight392.99 g/mol
Exact Mass390.87
IUPAC Name(2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C(Br)=C1Br
InChIInChI=1S/C11H7Br2NO5/c12-7-8(13)11(16)19-10(7)9(15)5-1-3-6(4-2-5)14(17)18/h1-4,9-10,15H/t9-,10-/m0/s1
InChIKeyOWYGUISOTPVTTM-UWVGGRQHSA-N
XLogP2.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.99
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

bis(4-nitrophenyl)methanol
CID 12768612
(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(4R)-4-[(R)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 121224381
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 101194916

Frequently Asked Questions

What is the IUPAC name of (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one?
The IUPAC name of (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one (CID 57332751) is (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one?
The canonical SMILES for (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one is O=C1O[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C(Br)=C1Br.
What is the InChIKey of (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one?
The InChIKey is OWYGUISOTPVTTM-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H7Br2NO5/c12-7-8(13)11(16)19-10(7)9(15)5-1-3-6(4-2-5)14(17)18/h1-4,9-10,15H/t9-,10-/m0/s1.
What are the key properties of (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one?
(2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one has a molecular weight of 392.99 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,4-dibromo-2-[(S)-hydroxy-(4-nitrophenyl)methyl]-2H-furan-5-one is sourced from PubChem (CID 57332751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).