2-isocyanoethylcyclopropane

C6H9N — CID 83478494

IUPAC2-isocyanoethylcyclopropane
SMILES[C-]#[N+]CCC1CC1
InChIInChI=1S/C6H9N/c1-7-5-4-6-2-3-6/h6H,2-5H2
InChIKeyMVMVOWOCLWRCEH-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.71
Rot. Bonds2

About 2-isocyanoethylcyclopropane

2-isocyanoethylcyclopropane (PubChem CID 83478494) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 2-isocyanoethylcyclopropane.

Molecular Properties

Compound Name2-isocyanoethylcyclopropane
PubChem CID83478494
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name2-isocyanoethylcyclopropane
SMILES[C-]#[N+]CCC1CC1
InChIInChI=1S/C6H9N/c1-7-5-4-6-2-3-6/h6H,2-5H2
InChIKeyMVMVOWOCLWRCEH-UHFFFAOYSA-N
XLogP1.71
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanoethylcyclopropane?
The IUPAC name of 2-isocyanoethylcyclopropane (CID 83478494) is 2-isocyanoethylcyclopropane.
What is the SMILES notation for 2-isocyanoethylcyclopropane?
The canonical SMILES for 2-isocyanoethylcyclopropane is [C-]#[N+]CCC1CC1.
What is the InChIKey of 2-isocyanoethylcyclopropane?
The InChIKey is MVMVOWOCLWRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-7-5-4-6-2-3-6/h6H,2-5H2.
What are the key properties of 2-isocyanoethylcyclopropane?
2-isocyanoethylcyclopropane has a molecular weight of 95.14 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanoethylcyclopropane is sourced from PubChem (CID 83478494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).