4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one

C13H17NO4 — CID 16720259

IUPAC4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
SMILESCC(=O)CC(c1ccc(O)cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-9(15)8-12(13(2,3)14(17)18)10-4-6-11(16)7-5-10/h4-7,12,16H,8H2,1-3H3
InChIKeyYTBKAZGDPXTRNX-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.51
Rot. Bonds5

About 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one

4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one (PubChem CID 16720259) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
PubChem CID16720259
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
SMILESCC(=O)CC(c1ccc(O)cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-9(15)8-12(13(2,3)14(17)18)10-4-6-11(16)7-5-10/h4-7,12,16H,8H2,1-3H3
InChIKeyYTBKAZGDPXTRNX-UHFFFAOYSA-N
XLogP2.51
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.51
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'}

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Related Compounds

(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
CID 10890927
(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
CID 11808087
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
(4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one
CID 66573696
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
3-(4-hydroxyphenyl)-4,4-dimethylpentanehydrazide
CID 150728986
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one
CID 11464460
4-nitrophenol;propan-2-one
CID 18924338
4-(2-methyl-1-nitrobutyl)phenol
CID 54347365

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one?
The IUPAC name of 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one (CID 16720259) is 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one?
The canonical SMILES for 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one is CC(=O)CC(c1ccc(O)cc1)C(C)(C)[N+](=O)[O-].
What is the InChIKey of 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one?
The InChIKey is YTBKAZGDPXTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)8-12(13(2,3)14(17)18)10-4-6-11(16)7-5-10/h4-7,12,16H,8H2,1-3H3.
What are the key properties of 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one?
4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one has a molecular weight of 251.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one is sourced from PubChem (CID 16720259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).