4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol

C15H14BrNO4 — CID 146309842

IUPAC4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc(CC[C@H](O)c2ccccc2)c1O
InChIInChI=1S/C15H14BrNO4/c16-12-8-11(15(19)13(9-12)17(20)21)6-7-14(18)10-4-2-1-3-5-10/h1-5,8-9,14,18-19H,6-7H2/t14-/m0/s1
InChIKeyHVCVGALRWBLYKU-AWEZNQCLSA-N
MW352.18 g/mol
LogP3.73
Rot. Bonds5

About 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol

4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol (PubChem CID 146309842) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol.

Molecular Properties

Compound Name4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol
PubChem CID146309842
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc(CC[C@H](O)c2ccccc2)c1O
InChIInChI=1S/C15H14BrNO4/c16-12-8-11(15(19)13(9-12)17(20)21)6-7-14(18)10-4-2-1-3-5-10/h1-5,8-9,14,18-19H,6-7H2/t14-/m0/s1
InChIKeyHVCVGALRWBLYKU-AWEZNQCLSA-N
XLogP3.73
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.73
H-Bond Donors ≤ 52
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 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol?
The IUPAC name of 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol (CID 146309842) is 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol.
What is the SMILES notation for 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol?
The canonical SMILES for 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol is O=[N+]([O-])c1cc(Br)cc(CC[C@H](O)c2ccccc2)c1O.
What is the InChIKey of 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol?
The InChIKey is HVCVGALRWBLYKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-12-8-11(15(19)13(9-12)17(20)21)6-7-14(18)10-4-2-1-3-5-10/h1-5,8-9,14,18-19H,6-7H2/t14-/m0/s1.
What are the key properties of 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol?
4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol has a molecular weight of 352.18 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol is sourced from PubChem (CID 146309842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).