8-(3-nitrophenyl)octanoic acid

C14H19NO4 — CID 57120738

IUPAC8-(3-nitrophenyl)octanoic acid
SMILESO=C(O)CCCCCCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c16-14(17)10-5-3-1-2-4-7-12-8-6-9-13(11-12)15(18)19/h6,8-9,11H,1-5,7,10H2,(H,16,17)
InChIKeyDUSOCMBOQILQIA-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.56
Rot. Bonds9

About 8-(3-nitrophenyl)octanoic acid

8-(3-nitrophenyl)octanoic acid (PubChem CID 57120738) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 8-(3-nitrophenyl)octanoic acid.

Molecular Properties

Compound Name8-(3-nitrophenyl)octanoic acid
PubChem CID57120738
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name8-(3-nitrophenyl)octanoic acid
SMILESO=C(O)CCCCCCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c16-14(17)10-5-3-1-2-4-7-12-8-6-9-13(11-12)15(18)19/h6,8-9,11H,1-5,7,10H2,(H,16,17)
InChIKeyDUSOCMBOQILQIA-UHFFFAOYSA-N
XLogP3.56
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
15-phenylpentadecanoic acid
CID 2737151
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
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

Frequently Asked Questions

What is the IUPAC name of 8-(3-nitrophenyl)octanoic acid?
The IUPAC name of 8-(3-nitrophenyl)octanoic acid (CID 57120738) is 8-(3-nitrophenyl)octanoic acid.
What is the SMILES notation for 8-(3-nitrophenyl)octanoic acid?
The canonical SMILES for 8-(3-nitrophenyl)octanoic acid is O=C(O)CCCCCCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 8-(3-nitrophenyl)octanoic acid?
The InChIKey is DUSOCMBOQILQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-14(17)10-5-3-1-2-4-7-12-8-6-9-13(11-12)15(18)19/h6,8-9,11H,1-5,7,10H2,(H,16,17).
What are the key properties of 8-(3-nitrophenyl)octanoic acid?
8-(3-nitrophenyl)octanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-nitrophenyl)octanoic acid is sourced from PubChem (CID 57120738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).