1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid

C13H15NO4 — CID 65194906

IUPAC1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H15NO4/c15-12(16)13(7-3-8-13)9-6-10-4-1-2-5-11(10)14(17)18/h1-2,4-5H,3,6-9H2,(H,15,16)
InChIKeyGIHJZYLWIBYRGN-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.78
Rot. Bonds5

About 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid

1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid (PubChem CID 65194906) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
PubChem CID65194906
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H15NO4/c15-12(16)13(7-3-8-13)9-6-10-4-1-2-5-11(10)14(17)18/h1-2,4-5H,3,6-9H2,(H,15,16)
InChIKeyGIHJZYLWIBYRGN-UHFFFAOYSA-N
XLogP2.78
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.78
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

1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 66025957
1-[2-(2-nitrophenyl)ethyl]cyclopentan-1-amine
CID 65020410
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
[1-[2-(2-nitrophenyl)ethyl]cyclopentyl]methanamine
CID 65394636
N-[1-(hydroxymethyl)cyclopropyl]-2-(2-nitrophenyl)acetamide
CID 115764632
3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one
CID 103343802
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-nitrophenyl)acetamide
CID 62521825
1-(4-phenylbutyl)cyclobutane-1-carboxylic acid
CID 114334159
1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
CID 62739549
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
[1-[(2-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524980
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid (CID 65194906) is 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CCc2ccccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is GIHJZYLWIBYRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)13(7-3-8-13)9-6-10-4-1-2-5-11(10)14(17)18/h1-2,4-5H,3,6-9H2,(H,15,16).
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid?
1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 65194906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).