1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one

C15H21NO4 — CID 67094885

IUPAC1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc([N+](=O)[O-])c(C(C)CO)c1
InChIInChI=1S/C15H21NO4/c1-3-4-5-6-15(18)12-7-8-14(16(19)20)13(9-12)11(2)10-17/h7-9,11,17H,3-6,10H2,1-2H3
InChIKeyGITFTIZSZAZXPG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.45
Rot. Bonds8

About 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one

1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one (PubChem CID 67094885) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one.

Molecular Properties

Compound Name1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one
PubChem CID67094885
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc([N+](=O)[O-])c(C(C)CO)c1
InChIInChI=1S/C15H21NO4/c1-3-4-5-6-15(18)12-7-8-14(16(19)20)13(9-12)11(2)10-17/h7-9,11,17H,3-6,10H2,1-2H3
InChIKeyGITFTIZSZAZXPG-UHFFFAOYSA-N
XLogP3.45
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 144534888
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
CID 162135365
1-(4-iodo-3-nitrophenyl)butan-1-one
CID 174678775
1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one
CID 175106925
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one?
The IUPAC name of 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one (CID 67094885) is 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one.
What is the SMILES notation for 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one?
The canonical SMILES for 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one is CCCCCC(=O)c1ccc([N+](=O)[O-])c(C(C)CO)c1.
What is the InChIKey of 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one?
The InChIKey is GITFTIZSZAZXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-5-6-15(18)12-7-8-14(16(19)20)13(9-12)11(2)10-17/h7-9,11,17H,3-6,10H2,1-2H3.
What are the key properties of 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one?
1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one has a molecular weight of 279.34 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one is sourced from PubChem (CID 67094885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).