2-cyclopentyl-2-(4-nitrophenyl)acetic acid

C13H15NO4 — CID 67078544

IUPAC2-cyclopentyl-2-(4-nitrophenyl)acetic acid
SMILESO=C(O)C(c1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C13H15NO4/c15-13(16)12(9-3-1-2-4-9)10-5-7-11(8-6-10)14(17)18/h5-9,12H,1-4H2,(H,15,16)
InChIKeyFZSOLTLNYBHHAT-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.95
Rot. Bonds4

About 2-cyclopentyl-2-(4-nitrophenyl)acetic acid

2-cyclopentyl-2-(4-nitrophenyl)acetic acid (PubChem CID 67078544) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-cyclopentyl-2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-cyclopentyl-2-(4-nitrophenyl)acetic acid
PubChem CID67078544
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-cyclopentyl-2-(4-nitrophenyl)acetic acid
SMILESO=C(O)C(c1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C13H15NO4/c15-13(16)12(9-3-1-2-4-9)10-5-7-11(8-6-10)14(17)18/h5-9,12H,1-4H2,(H,15,16)
InChIKeyFZSOLTLNYBHHAT-UHFFFAOYSA-N
XLogP2.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.95
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-bis(4-nitrophenyl)acetic acid
CID 12768595
2-(cyclopropylamino)-2-(4-nitrophenyl)acetic acid
CID 84747103
2-(4-butan-2-ylphenyl)-2-cyclopentylacetic acid
CID 82484792
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
1-cyclohexyl-N-[1-(4-nitrophenyl)ethyl]ethanamine
CID 62405360
2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684661
4-[1-cyclopentyl-2-(4-nitrophenyl)ethyl]phenol
CID 57194666
methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52948756
N-[1-(4-nitrophenyl)ethyl]cyclopropanamine
CID 43297230
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-(4-nitrophenyl)acetic acid?
The IUPAC name of 2-cyclopentyl-2-(4-nitrophenyl)acetic acid (CID 67078544) is 2-cyclopentyl-2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-cyclopentyl-2-(4-nitrophenyl)acetic acid?
The canonical SMILES for 2-cyclopentyl-2-(4-nitrophenyl)acetic acid is O=C(O)C(c1ccc([N+](=O)[O-])cc1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-(4-nitrophenyl)acetic acid?
The InChIKey is FZSOLTLNYBHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)12(9-3-1-2-4-9)10-5-7-11(8-6-10)14(17)18/h5-9,12H,1-4H2,(H,15,16).
What are the key properties of 2-cyclopentyl-2-(4-nitrophenyl)acetic acid?
2-cyclopentyl-2-(4-nitrophenyl)acetic acid has a molecular weight of 249.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 67078544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).