trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate

C14H15NO6 — CID 102153179

IUPACtrans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]1(C(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c1-3-21-12(16)10-8-14(10,13(17)20-2)9-6-4-5-7-11(9)15(18)19/h4-7,10H,3,8H2,1-2H3/t10-,14-/m0/s1
InChIKeyKHHHLQFXAQGLCF-HZMBPMFUSA-N
MW293.28 g/mol
LogP1.59
Rot. Bonds5

About trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate

trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate (PubChem CID 102153179) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
PubChem CID102153179
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Nametrans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]1(C(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c1-3-21-12(16)10-8-14(10,13(17)20-2)9-6-4-5-7-11(9)15(18)19/h4-7,10H,3,8H2,1-2H3/t10-,14-/m0/s1
InChIKeyKHHHLQFXAQGLCF-HZMBPMFUSA-N
XLogP1.59
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 122392422
methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 24757626
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
methyl 1,2,6-trimethyl-4-(2-nitrophenyl)pyridine-4-carboxylate
CID 68938598
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 97038319
methyl 2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylate
CID 116843020
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
CID 91200233

Frequently Asked Questions

What is the IUPAC name of trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate (CID 102153179) is trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@]1(C(=O)OC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate?
The InChIKey is KHHHLQFXAQGLCF-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H15NO6/c1-3-21-12(16)10-8-14(10,13(17)20-2)9-6-4-5-7-11(9)15(18)19/h4-7,10H,3,8H2,1-2H3/t10-,14-/m0/s1.
What are the key properties of trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate?
trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate has a molecular weight of 293.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 102153179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).