[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate

C12H11NO5 — CID 23742110

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO5/c14-11(7-18-12(15)8-4-5-8)9-2-1-3-10(6-9)13(16)17/h1-3,6,8H,4-5,7H2
InChIKeyYLMGLJZGPGRSON-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.73
Rot. Bonds5

About [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate

[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 23742110) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
PubChem CID23742110
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO5/c14-11(7-18-12(15)8-4-5-8)9-2-1-3-10(6-9)13(16)17/h1-3,6,8H,4-5,7H2
InChIKeyYLMGLJZGPGRSON-UHFFFAOYSA-N
XLogP1.73
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
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

[2-(3-nitrophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124717520
[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 124630921
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1347495
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004100
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004144
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate (CID 23742110) is [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate is O=C(COC(=O)C1CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is YLMGLJZGPGRSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-11(7-18-12(15)8-4-5-8)9-2-1-3-10(6-9)13(16)17/h1-3,6,8H,4-5,7H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 249.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 23742110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).