[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C13H14N2O5 — CID 3586914

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-8-5-11(8)13(17)20-7-12(16)14-9-3-2-4-10(6-9)15(18)19/h2-4,6,8,11H,5,7H2,1H3,(H,14,16)
InChIKeyBKXIJQBHXIPDSG-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.73
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 3586914) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID3586914
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-8-5-11(8)13(17)20-7-12(16)14-9-3-2-4-10(6-9)15(18)19/h2-4,6,8,11H,5,7H2,1H3,(H,14,16)
InChIKeyBKXIJQBHXIPDSG-UHFFFAOYSA-N
XLogP1.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-acetamidoanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776746
[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18532198
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020711

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 3586914) is [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is BKXIJQBHXIPDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8-5-11(8)13(17)20-7-12(16)14-9-3-2-4-10(6-9)15(18)19/h2-4,6,8,11H,5,7H2,1H3,(H,14,16).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 3586914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).