2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid

C12H13NO4 — CID 112717887

IUPAC2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c14-12(15)11-7-9(11)4-1-8-2-5-10(6-3-8)13(16)17/h2-3,5-6,9,11H,1,4,7H2,(H,14,15)
InChIKeyPYWLFXFYCHKMFV-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.25
Rot. Bonds5

About 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid

2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 112717887) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID112717887
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c14-12(15)11-7-9(11)4-1-8-2-5-10(6-3-8)13(16)17/h2-3,5-6,9,11H,1,4,7H2,(H,14,15)
InChIKeyPYWLFXFYCHKMFV-UHFFFAOYSA-N
XLogP2.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.25
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

trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 130404266
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83936253
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977540
2-[2-[4-(3-pyrrol-1-ylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130386903
2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83931121
3-(4-nitrophenyl)propanoate
CID 6923582
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826
1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
CID 63461874
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid (CID 112717887) is 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is PYWLFXFYCHKMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-12(15)11-7-9(11)4-1-8-2-5-10(6-3-8)13(16)17/h2-3,5-6,9,11H,1,4,7H2,(H,14,15).
What are the key properties of 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112717887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).