6-(3-nitrophenyl)-3-oxohexanoic acid

C12H13NO5 — CID 174459933

IUPAC6-(3-nitrophenyl)-3-oxohexanoic acid
SMILESO=C(O)CC(=O)CCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c14-11(8-12(15)16)6-2-4-9-3-1-5-10(7-9)13(17)18/h1,3,5,7H,2,4,6,8H2,(H,15,16)
InChIKeyYCQGKTKKGIQWHM-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.96
Rot. Bonds7

About 6-(3-nitrophenyl)-3-oxohexanoic acid

6-(3-nitrophenyl)-3-oxohexanoic acid (PubChem CID 174459933) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-3-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-nitrophenyl)-3-oxohexanoic acid
PubChem CID174459933
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name6-(3-nitrophenyl)-3-oxohexanoic acid
SMILESO=C(O)CC(=O)CCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c14-11(8-12(15)16)6-2-4-9-3-1-5-10(7-9)13(17)18/h1,3,5,7H,2,4,6,8H2,(H,15,16)
InChIKeyYCQGKTKKGIQWHM-UHFFFAOYSA-N
XLogP1.96
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

8-(3-nitrophenyl)octanoic acid
CID 57120738
CID 157363920
CID 157363920
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
3-[methyl-[2-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
CID 122008086
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122018201
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
4-[3-(3-nitrophenyl)propyl]pyridine;hydroiodide
CID 174146036
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-3-oxohexanoic acid?
The IUPAC name of 6-(3-nitrophenyl)-3-oxohexanoic acid (CID 174459933) is 6-(3-nitrophenyl)-3-oxohexanoic acid.
What is the SMILES notation for 6-(3-nitrophenyl)-3-oxohexanoic acid?
The canonical SMILES for 6-(3-nitrophenyl)-3-oxohexanoic acid is O=C(O)CC(=O)CCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-(3-nitrophenyl)-3-oxohexanoic acid?
The InChIKey is YCQGKTKKGIQWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(8-12(15)16)6-2-4-9-3-1-5-10(7-9)13(17)18/h1,3,5,7H,2,4,6,8H2,(H,15,16).
What are the key properties of 6-(3-nitrophenyl)-3-oxohexanoic acid?
6-(3-nitrophenyl)-3-oxohexanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-3-oxohexanoic acid is sourced from PubChem (CID 174459933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).