4-(3-butyl-2-nitrophenyl)butanoic acid

C14H19NO4 — CID 69132504

IUPAC4-(3-butyl-2-nitrophenyl)butanoic acid
SMILESCCCCc1cccc(CCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-2-3-6-11-7-4-8-12(14(11)15(18)19)9-5-10-13(16)17/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,16,17)
InChIKeyDNGVASXFAGTEQW-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.34
Rot. Bonds8

About 4-(3-butyl-2-nitrophenyl)butanoic acid

4-(3-butyl-2-nitrophenyl)butanoic acid (PubChem CID 69132504) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(3-butyl-2-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-butyl-2-nitrophenyl)butanoic acid
PubChem CID69132504
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-(3-butyl-2-nitrophenyl)butanoic acid
SMILESCCCCc1cccc(CCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-2-3-6-11-7-4-8-12(14(11)15(18)19)9-5-10-13(16)17/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,16,17)
InChIKeyDNGVASXFAGTEQW-UHFFFAOYSA-N
XLogP3.34
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-butyl-2-nitrobenzoic acid
CID 68623625
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
5-(2-nitro-3-sulfamoylphenyl)pentanoic acid
CID 70207961
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
1-(2-nitrophenyl)heptan-4-one
CID 63061957
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
cobalt;octanoic acid;1,2-xylene
CID 175075701

Frequently Asked Questions

What is the IUPAC name of 4-(3-butyl-2-nitrophenyl)butanoic acid?
The IUPAC name of 4-(3-butyl-2-nitrophenyl)butanoic acid (CID 69132504) is 4-(3-butyl-2-nitrophenyl)butanoic acid.
What is the SMILES notation for 4-(3-butyl-2-nitrophenyl)butanoic acid?
The canonical SMILES for 4-(3-butyl-2-nitrophenyl)butanoic acid is CCCCc1cccc(CCCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-butyl-2-nitrophenyl)butanoic acid?
The InChIKey is DNGVASXFAGTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-6-11-7-4-8-12(14(11)15(18)19)9-5-10-13(16)17/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,16,17).
What are the key properties of 4-(3-butyl-2-nitrophenyl)butanoic acid?
4-(3-butyl-2-nitrophenyl)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyl-2-nitrophenyl)butanoic acid is sourced from PubChem (CID 69132504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).