5-nitro-2-(3-phenylpropyl)benzoic acid

C16H15NO4 — CID 101383859

IUPAC5-nitro-2-(3-phenylpropyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1CCCc1ccccc1
InChIInChI=1S/C16H15NO4/c18-16(19)15-11-14(17(20)21)10-9-13(15)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)
InChIKeyZPWJENHFLPXXBS-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.47
Rot. Bonds6

About 5-nitro-2-(3-phenylpropyl)benzoic acid

5-nitro-2-(3-phenylpropyl)benzoic acid (PubChem CID 101383859) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-nitro-2-(3-phenylpropyl)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(3-phenylpropyl)benzoic acid
PubChem CID101383859
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name5-nitro-2-(3-phenylpropyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1CCCc1ccccc1
InChIInChI=1S/C16H15NO4/c18-16(19)15-11-14(17(20)21)10-9-13(15)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)
InChIKeyZPWJENHFLPXXBS-UHFFFAOYSA-N
XLogP3.47
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.47
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

2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
5-nitro-2-(pyridin-4-ylmethyl)benzoic acid
CID 121325118
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
4-phenylbutyl 2-hydroxy-5-nitrobenzoate
CID 11723207
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
bis(4-nitrophthalic acid);zirconium
CID 5176883
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
2,4-dinitro-N-(4-phenylbutyl)benzamide
CID 5161239

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(3-phenylpropyl)benzoic acid?
The IUPAC name of 5-nitro-2-(3-phenylpropyl)benzoic acid (CID 101383859) is 5-nitro-2-(3-phenylpropyl)benzoic acid.
What is the SMILES notation for 5-nitro-2-(3-phenylpropyl)benzoic acid?
The canonical SMILES for 5-nitro-2-(3-phenylpropyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1CCCc1ccccc1.
What is the InChIKey of 5-nitro-2-(3-phenylpropyl)benzoic acid?
The InChIKey is ZPWJENHFLPXXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-16(19)15-11-14(17(20)21)10-9-13(15)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,18,19).
What are the key properties of 5-nitro-2-(3-phenylpropyl)benzoic acid?
5-nitro-2-(3-phenylpropyl)benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(3-phenylpropyl)benzoic acid is sourced from PubChem (CID 101383859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).