trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate

C7H9NO4 — CID 101386439

IUPACtrans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-3-5-4-7(5,8(10)11)6(9)12-2/h3,5H,1,4H2,2H3/t5-,7-/m0/s1
InChIKeyBOJVMEXAOSCCJH-FSPLSTOPSA-N
MW171.15 g/mol
LogP0.38
Rot. Bonds3

About trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate

trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate (PubChem CID 101386439) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate
PubChem CID101386439
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nametrans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-3-5-4-7(5,8(10)11)6(9)12-2/h3,5H,1,4H2,2H3/t5-,7-/m0/s1
InChIKeyBOJVMEXAOSCCJH-FSPLSTOPSA-N
XLogP0.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate (CID 101386439) is trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate is C=C[C@H]1C[C@]1(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate?
The InChIKey is BOJVMEXAOSCCJH-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H9NO4/c1-3-5-4-7(5,8(10)11)6(9)12-2/h3,5H,1,4H2,2H3/t5-,7-/m0/s1.
What are the key properties of trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate?
trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate has a molecular weight of 171.15 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 101386439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).