3-nitropropylcyclopropane

C6H11NO2 — CID 147361144

IUPAC3-nitropropylcyclopropane
SMILESO=[N+]([O-])CCCC1CC1
InChIInChI=1S/C6H11NO2/c8-7(9)5-1-2-6-3-4-6/h6H,1-5H2
InChIKeyDHHGTSXARPMIEC-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.45
Rot. Bonds4

About 3-nitropropylcyclopropane

3-nitropropylcyclopropane (PubChem CID 147361144) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-nitropropylcyclopropane.

Molecular Properties

Compound Name3-nitropropylcyclopropane
PubChem CID147361144
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-nitropropylcyclopropane
SMILESO=[N+]([O-])CCCC1CC1
InChIInChI=1S/C6H11NO2/c8-7(9)5-1-2-6-3-4-6/h6H,1-5H2
InChIKeyDHHGTSXARPMIEC-UHFFFAOYSA-N
XLogP1.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-nitropropylcyclopropane?
The IUPAC name of 3-nitropropylcyclopropane (CID 147361144) is 3-nitropropylcyclopropane.
What is the SMILES notation for 3-nitropropylcyclopropane?
The canonical SMILES for 3-nitropropylcyclopropane is O=[N+]([O-])CCCC1CC1.
What is the InChIKey of 3-nitropropylcyclopropane?
The InChIKey is DHHGTSXARPMIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-7(9)5-1-2-6-3-4-6/h6H,1-5H2.
What are the key properties of 3-nitropropylcyclopropane?
3-nitropropylcyclopropane has a molecular weight of 129.16 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropropylcyclopropane is sourced from PubChem (CID 147361144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).