(1-ethylcyclopropyl) cyanoformate

C7H9NO2 — CID 57080704

IUPAC(1-ethylcyclopropyl) cyanoformate
SMILESCCC1(OC(=O)C#N)CC1
InChIInChI=1S/C7H9NO2/c1-2-7(3-4-7)10-6(9)5-8/h2-4H2,1H3
InChIKeyPNVOCKWGIVEVNR-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.00
Rot. Bonds2

About (1-ethylcyclopropyl) cyanoformate

(1-ethylcyclopropyl) cyanoformate (PubChem CID 57080704) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1-ethylcyclopropyl) cyanoformate.

Molecular Properties

Compound Name(1-ethylcyclopropyl) cyanoformate
PubChem CID57080704
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1-ethylcyclopropyl) cyanoformate
SMILESCCC1(OC(=O)C#N)CC1
InChIInChI=1S/C7H9NO2/c1-2-7(3-4-7)10-6(9)5-8/h2-4H2,1H3
InChIKeyPNVOCKWGIVEVNR-UHFFFAOYSA-N
XLogP1.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopropyl) cyanoformate?
The IUPAC name of (1-ethylcyclopropyl) cyanoformate (CID 57080704) is (1-ethylcyclopropyl) cyanoformate.
What is the SMILES notation for (1-ethylcyclopropyl) cyanoformate?
The canonical SMILES for (1-ethylcyclopropyl) cyanoformate is CCC1(OC(=O)C#N)CC1.
What is the InChIKey of (1-ethylcyclopropyl) cyanoformate?
The InChIKey is PNVOCKWGIVEVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-7(3-4-7)10-6(9)5-8/h2-4H2,1H3.
What are the key properties of (1-ethylcyclopropyl) cyanoformate?
(1-ethylcyclopropyl) cyanoformate has a molecular weight of 139.15 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopropyl) cyanoformate is sourced from PubChem (CID 57080704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).