[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone

C20H20BrNO4 — CID 122399534

IUPAC[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone
SMILESC[C@@]1(O)CC[C@H]([N+](=O)[O-])[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H20BrNO4/c1-20(24)11-10-16(22(25)26)17(14-8-5-9-15(21)12-14)18(20)19(23)13-6-3-2-4-7-13/h2-9,12,16-18,24H,10-11H2,1H3/t16-,17+,18+,20+/m0/s1
InChIKeyYLHGCHUJFLDLKH-JRBPQWBISA-N
MW418.29 g/mol
LogP4.22
Rot. Bonds4

About [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone

[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone (PubChem CID 122399534) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone
PubChem CID122399534
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone
SMILESC[C@@]1(O)CC[C@H]([N+](=O)[O-])[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H20BrNO4/c1-20(24)11-10-16(22(25)26)17(14-8-5-9-15(21)12-14)18(20)19(23)13-6-3-2-4-7-13/h2-9,12,16-18,24H,10-11H2,1H3/t16-,17+,18+,20+/m0/s1
InChIKeyYLHGCHUJFLDLKH-JRBPQWBISA-N
XLogP4.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.22
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'}

Analyze [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone with MolForge

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Related Compounds

(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124718743
3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine
CID 134162634
(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 41179988
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone
CID 138653379
2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 4139170
methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate
CID 102336754
[(1S,2R,6R)-2-hydroxy-2-methyl-6-propylcyclohexyl]-phenylmethanone
CID 102483120
[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone
CID 162405889
[3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73356556
[6-(3-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528324
(2S,3S,4S,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 124756410

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone?
The IUPAC name of [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone (CID 122399534) is [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone.
What is the SMILES notation for [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone?
The canonical SMILES for [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone is C[C@@]1(O)CC[C@H]([N+](=O)[O-])[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone?
The InChIKey is YLHGCHUJFLDLKH-JRBPQWBISA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-20(24)11-10-16(22(25)26)17(14-8-5-9-15(21)12-14)18(20)19(23)13-6-3-2-4-7-13/h2-9,12,16-18,24H,10-11H2,1H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone?
[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone has a molecular weight of 418.29 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone is sourced from PubChem (CID 122399534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).