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

C12H13NO4 — CID 66025957

IUPAC1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13NO4/c14-11(15)12(7-8-12)6-5-9-3-1-2-4-10(9)13(16)17/h1-4H,5-8H2,(H,14,15)
InChIKeyACVBYIOMXZVUKR-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.39
Rot. Bonds5

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

1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 66025957) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID66025957
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13NO4/c14-11(15)12(7-8-12)6-5-9-3-1-2-4-10(9)13(16)17/h1-4H,5-8H2,(H,14,15)
InChIKeyACVBYIOMXZVUKR-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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]cyclobutane-1-carboxylic acid
CID 65194906
1-[2-(2-nitrophenyl)ethyl]cyclopentan-1-amine
CID 65020410
(2-nitrophenyl)methanol
CID 11923
N-[1-(hydroxymethyl)cyclopropyl]-2-(2-nitrophenyl)acetamide
CID 115764632
3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one
CID 103343802
[1-[2-(2-nitrophenyl)ethyl]cyclopentyl]methanamine
CID 65394636
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-nitrophenyl)acetamide
CID 62521825
methanol;(2-nitrophenyl)methanol
CID 70046885
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588
(2-nitrophenyl)methylcarbamic acid
CID 18621803

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid (CID 66025957) is 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CCc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is ACVBYIOMXZVUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(15)12(7-8-12)6-5-9-3-1-2-4-10(9)13(16)17/h1-4H,5-8H2,(H,14,15).
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid?
1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.39, 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66025957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).