3-nitro-4-pentylbenzoic acid

C12H15NO4 — CID 70306199

IUPAC3-nitro-4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-2-3-4-5-9-6-7-10(12(14)15)8-11(9)13(16)17/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyJYLIATWMBAGNKL-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.03
Rot. Bonds6

About 3-nitro-4-pentylbenzoic acid

3-nitro-4-pentylbenzoic acid (PubChem CID 70306199) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-nitro-4-pentylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-pentylbenzoic acid
PubChem CID70306199
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-nitro-4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-2-3-4-5-9-6-7-10(12(14)15)8-11(9)13(16)17/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyJYLIATWMBAGNKL-UHFFFAOYSA-N
XLogP3.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.03
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

4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
3-nitro-4-pentylbenzoyl chloride
CID 21484502
3,4-didodecylbenzoic acid
CID 71073316
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
3-bromo-4-hexylbenzoic acid
CID 45072108
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
3-bromo-4-octylbenzoic acid
CID 23333446
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pentylbenzoic acid?
The IUPAC name of 3-nitro-4-pentylbenzoic acid (CID 70306199) is 3-nitro-4-pentylbenzoic acid.
What is the SMILES notation for 3-nitro-4-pentylbenzoic acid?
The canonical SMILES for 3-nitro-4-pentylbenzoic acid is CCCCCc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-pentylbenzoic acid?
The InChIKey is JYLIATWMBAGNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-3-4-5-9-6-7-10(12(14)15)8-11(9)13(16)17/h6-8H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-nitro-4-pentylbenzoic acid?
3-nitro-4-pentylbenzoic acid has a molecular weight of 237.25 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pentylbenzoic acid is sourced from PubChem (CID 70306199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).