2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one

C15H12BrNO4 — CID 50901136

IUPAC2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Br)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c16-13(14(18)10-6-2-1-3-7-10)15(19)11-8-4-5-9-12(11)17(20)21/h1-9,13,15,19H
InChIKeyJBXWGHOIXOXEAT-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.27
Rot. Bonds5

About 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one

2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 50901136) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
PubChem CID50901136
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Br)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c16-13(14(18)10-6-2-1-3-7-10)15(19)11-8-4-5-9-12(11)17(20)21/h1-9,13,15,19H
InChIKeyJBXWGHOIXOXEAT-UHFFFAOYSA-N
XLogP3.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
2-(2-nitrophenyl)propanedioic acid
CID 18413218
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol
CID 102050815
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 46868148

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one (CID 50901136) is 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one is O=C(c1ccccc1)C(Br)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is JBXWGHOIXOXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-13(14(18)10-6-2-1-3-7-10)15(19)11-8-4-5-9-12(11)17(20)21/h1-9,13,15,19H.
What are the key properties of 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one?
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 350.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 50901136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).