phenacyl 2-nitrocyclopropane-1-carboxylate

C12H11NO5 — CID 55728545

IUPACphenacyl 2-nitrocyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1CC1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H11NO5/c14-11(8-4-2-1-3-5-8)7-18-12(15)9-6-10(9)13(16)17/h1-5,9-10H,6-7H2
InChIKeyQFBTWMKXANVIRK-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.08
Rot. Bonds5

About phenacyl 2-nitrocyclopropane-1-carboxylate

phenacyl 2-nitrocyclopropane-1-carboxylate (PubChem CID 55728545) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is phenacyl 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Namephenacyl 2-nitrocyclopropane-1-carboxylate
PubChem CID55728545
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namephenacyl 2-nitrocyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1CC1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H11NO5/c14-11(8-4-2-1-3-5-8)7-18-12(15)9-6-10(9)13(16)17/h1-5,9-10H,6-7H2
InChIKeyQFBTWMKXANVIRK-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
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-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55999297
phenacyl 3-phenylcyclobutane-1-carboxylate
CID 86198036
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
CID 55999838
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
CID 55728790
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
CID 101082797
6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
CID 99719810
phenacyl cyclohex-2-ene-1-carboxylate
CID 2883093
phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
2-phenacyloxy-1-phenylethanone
CID 12781821

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of phenacyl 2-nitrocyclopropane-1-carboxylate (CID 55728545) is phenacyl 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for phenacyl 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for phenacyl 2-nitrocyclopropane-1-carboxylate is O=C(COC(=O)C1CC1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of phenacyl 2-nitrocyclopropane-1-carboxylate?
The InChIKey is QFBTWMKXANVIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-11(8-4-2-1-3-5-8)7-18-12(15)9-6-10(9)13(16)17/h1-5,9-10H,6-7H2.
What are the key properties of phenacyl 2-nitrocyclopropane-1-carboxylate?
phenacyl 2-nitrocyclopropane-1-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55728545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).