ethyl formate;isocyanoethane

C9H16N2O2 — CID 161002490

IUPACethyl formate;isocyanoethane
SMILESCCOC=O.[C-]#[N+]CC.[C-]#[N+]CC
InChIInChI=1S/2C3H5N.C3H6O2/c2*1-3-4-2;1-2-5-3-4/h2*3H2,1H3;3H,2H2,1H3
InChIKeyTWBIBSPMDSFNRP-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.03
Rot. Bonds2

About ethyl formate;isocyanoethane

ethyl formate;isocyanoethane (PubChem CID 161002490) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl formate;isocyanoethane.

Molecular Properties

Compound Nameethyl formate;isocyanoethane
PubChem CID161002490
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl formate;isocyanoethane
SMILESCCOC=O.[C-]#[N+]CC.[C-]#[N+]CC
InChIInChI=1S/2C3H5N.C3H6O2/c2*1-3-4-2;1-2-5-3-4/h2*3H2,1H3;3H,2H2,1H3
InChIKeyTWBIBSPMDSFNRP-UHFFFAOYSA-N
XLogP2.03
TPSA35.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;isocyanoethane?
The IUPAC name of ethyl formate;isocyanoethane (CID 161002490) is ethyl formate;isocyanoethane.
What is the SMILES notation for ethyl formate;isocyanoethane?
The canonical SMILES for ethyl formate;isocyanoethane is CCOC=O.[C-]#[N+]CC.[C-]#[N+]CC.
What is the InChIKey of ethyl formate;isocyanoethane?
The InChIKey is TWBIBSPMDSFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H5N.C3H6O2/c2*1-3-4-2;1-2-5-3-4/h2*3H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;isocyanoethane?
ethyl formate;isocyanoethane has a molecular weight of 184.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;isocyanoethane is sourced from PubChem (CID 161002490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).