3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol

C16H16BrNO3 — CID 114382423

IUPAC3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
SMILESCC(Cc1ccc(Br)cc1[N+](=O)[O-])C(O)c1ccccc1
InChIInChI=1S/C16H16BrNO3/c1-11(16(19)12-5-3-2-4-6-12)9-13-7-8-14(17)10-15(13)18(20)21/h2-8,10-11,16,19H,9H2,1H3
InChIKeyQQOXDTJMNNZWFN-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.27
Rot. Bonds5

About 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol

3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol (PubChem CID 114382423) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
PubChem CID114382423
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
SMILESCC(Cc1ccc(Br)cc1[N+](=O)[O-])C(O)c1ccccc1
InChIInChI=1S/C16H16BrNO3/c1-11(16(19)12-5-3-2-4-6-12)9-13-7-8-14(17)10-15(13)18(20)21/h2-8,10-11,16,19H,9H2,1H3
InChIKeyQQOXDTJMNNZWFN-UHFFFAOYSA-N
XLogP4.27
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.27
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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Related Compounds

4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
CID 114382675
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol (CID 114382423) is 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol is CC(Cc1ccc(Br)cc1[N+](=O)[O-])C(O)c1ccccc1.
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol?
The InChIKey is QQOXDTJMNNZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11(16(19)12-5-3-2-4-6-12)9-13-7-8-14(17)10-15(13)18(20)21/h2-8,10-11,16,19H,9H2,1H3.
What are the key properties of 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol?
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol has a molecular weight of 350.21 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol is sourced from PubChem (CID 114382423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).