2-[2-(3-nitrophenyl)ethyl]benzoic acid

C15H13NO4 — CID 16640728

IUPAC2-[2-(3-nitrophenyl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c17-15(18)14-7-2-1-5-12(14)9-8-11-4-3-6-13(10-11)16(19)20/h1-7,10H,8-9H2,(H,17,18)
InChIKeyNSTXTZLDBMMRKR-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.08
Rot. Bonds5

About 2-[2-(3-nitrophenyl)ethyl]benzoic acid

2-[2-(3-nitrophenyl)ethyl]benzoic acid (PubChem CID 16640728) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)ethyl]benzoic acid
PubChem CID16640728
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-[2-(3-nitrophenyl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c17-15(18)14-7-2-1-5-12(14)9-8-11-4-3-6-13(10-11)16(19)20/h1-7,10H,8-9H2,(H,17,18)
InChIKeyNSTXTZLDBMMRKR-UHFFFAOYSA-N
XLogP3.08
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.08
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-carboxyphenyl)ethyl]benzoic acid
CID 22404884
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
CID 175812990
CID 157363920
CID 157363920
8-(3-nitrophenyl)octanoic acid
CID 57120738
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)ethyl]benzoic acid?
The IUPAC name of 2-[2-(3-nitrophenyl)ethyl]benzoic acid (CID 16640728) is 2-[2-(3-nitrophenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-nitrophenyl)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(3-nitrophenyl)ethyl]benzoic acid is O=C(O)c1ccccc1CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)ethyl]benzoic acid?
The InChIKey is NSTXTZLDBMMRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-15(18)14-7-2-1-5-12(14)9-8-11-4-3-6-13(10-11)16(19)20/h1-7,10H,8-9H2,(H,17,18).
What are the key properties of 2-[2-(3-nitrophenyl)ethyl]benzoic acid?
2-[2-(3-nitrophenyl)ethyl]benzoic acid has a molecular weight of 271.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)ethyl]benzoic acid is sourced from PubChem (CID 16640728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).