cyclopropyl 2-methyl-3-nitropropanoate

C7H11NO4 — CID 175163341

IUPACcyclopropyl 2-methyl-3-nitropropanoate
SMILESCC(C[N+](=O)[O-])C(=O)OC1CC1
InChIInChI=1S/C7H11NO4/c1-5(4-8(10)11)7(9)12-6-2-3-6/h5-6H,2-4H2,1H3
InChIKeyBEXHORKLJXWXKV-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.60
Rot. Bonds4

About cyclopropyl 2-methyl-3-nitropropanoate

cyclopropyl 2-methyl-3-nitropropanoate (PubChem CID 175163341) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is cyclopropyl 2-methyl-3-nitropropanoate.

Molecular Properties

Compound Namecyclopropyl 2-methyl-3-nitropropanoate
PubChem CID175163341
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namecyclopropyl 2-methyl-3-nitropropanoate
SMILESCC(C[N+](=O)[O-])C(=O)OC1CC1
InChIInChI=1S/C7H11NO4/c1-5(4-8(10)11)7(9)12-6-2-3-6/h5-6H,2-4H2,1H3
InChIKeyBEXHORKLJXWXKV-UHFFFAOYSA-N
XLogP0.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2-methyl-3-nitropropanoate?
The IUPAC name of cyclopropyl 2-methyl-3-nitropropanoate (CID 175163341) is cyclopropyl 2-methyl-3-nitropropanoate.
What is the SMILES notation for cyclopropyl 2-methyl-3-nitropropanoate?
The canonical SMILES for cyclopropyl 2-methyl-3-nitropropanoate is CC(C[N+](=O)[O-])C(=O)OC1CC1.
What is the InChIKey of cyclopropyl 2-methyl-3-nitropropanoate?
The InChIKey is BEXHORKLJXWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(4-8(10)11)7(9)12-6-2-3-6/h5-6H,2-4H2,1H3.
What are the key properties of cyclopropyl 2-methyl-3-nitropropanoate?
cyclopropyl 2-methyl-3-nitropropanoate has a molecular weight of 173.17 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2-methyl-3-nitropropanoate is sourced from PubChem (CID 175163341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).