3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid

C14H14BrNO7 — CID 88603781

IUPAC3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)OC(=O)CC(Br)C(=O)C(=O)O
InChIInChI=1S/C14H14BrNO7/c1-8(6-9-2-4-10(5-3-9)16(21)22)23-12(17)7-11(15)13(18)14(19)20/h2-5,8,11H,6-7H2,1H3,(H,19,20)
InChIKeyJUKXQGAJHOMDDJ-UHFFFAOYSA-N
MW388.17 g/mol
LogP1.88
Rot. Bonds8

About 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid

3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid (PubChem CID 88603781) has the molecular formula C14H14BrNO7 and a molecular weight of 388.17 g/mol. Its IUPAC name is 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid.

Molecular Properties

Compound Name3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid
PubChem CID88603781
Molecular FormulaC14H14BrNO7
Molecular Weight388.17 g/mol
Exact Mass387.00
IUPAC Name3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)OC(=O)CC(Br)C(=O)C(=O)O
InChIInChI=1S/C14H14BrNO7/c1-8(6-9-2-4-10(5-3-9)16(21)22)23-12(17)7-11(15)13(18)14(19)20/h2-5,8,11H,6-7H2,1H3,(H,19,20)
InChIKeyJUKXQGAJHOMDDJ-UHFFFAOYSA-N
XLogP1.88
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate
CID 13397496

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid?
The IUPAC name of 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid (CID 88603781) is 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid.
What is the SMILES notation for 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid?
The canonical SMILES for 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid is CC(Cc1ccc([N+](=O)[O-])cc1)OC(=O)CC(Br)C(=O)C(=O)O.
What is the InChIKey of 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid?
The InChIKey is JUKXQGAJHOMDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO7/c1-8(6-9-2-4-10(5-3-9)16(21)22)23-12(17)7-11(15)13(18)14(19)20/h2-5,8,11H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid?
3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid has a molecular weight of 388.17 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(4-nitrophenyl)propan-2-yloxy]-2,5-dioxopentanoic acid is sourced from PubChem (CID 88603781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).