methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate

C13H13NO5 — CID 160632491

IUPACmethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H13NO5/c1-19-12(16)13(5-6-13)8-11(15)9-3-2-4-10(7-9)14(17)18/h2-4,7H,5-6,8H2,1H3
InChIKeyYCCPHZJKRZGYDG-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.12
Rot. Bonds5

About methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate

methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 160632491) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID160632491
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H13NO5/c1-19-12(16)13(5-6-13)8-11(15)9-3-2-4-10(7-9)14(17)18/h2-4,7H,5-6,8H2,1H3
InChIKeyYCCPHZJKRZGYDG-UHFFFAOYSA-N
XLogP2.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.12
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

1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
ethane;methyl 3-nitrobenzoate
CID 166455377
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
1-(3-nitrophenyl)hexan-1-one
CID 12026868
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
1,3-dinitrobenzene;methyl benzoate
CID 174443884
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate (CID 160632491) is methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate is COC(=O)C1(CC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is YCCPHZJKRZGYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-12(16)13(5-6-13)8-11(15)9-3-2-4-10(7-9)14(17)18/h2-4,7H,5-6,8H2,1H3.
What are the key properties of methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate?
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 160632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).