ethyl carbamate;propanal

C6H13NO3 — CID 160598795

IUPACethyl carbamate;propanal
SMILESCCC=O.CCOC(N)=O
InChIInChI=1S/C3H7NO2.C3H6O/c1-2-6-3(4)5;1-2-3-4/h2H2,1H3,(H2,4,5);3H,2H2,1H3
InChIKeyRDZMTGDJXULLHG-UHFFFAOYSA-N
MW147.17 g/mol
LogP0.70
Rot. Bonds2

About ethyl carbamate;propanal

ethyl carbamate;propanal (PubChem CID 160598795) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is ethyl carbamate;propanal.

Molecular Properties

Compound Nameethyl carbamate;propanal
PubChem CID160598795
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Nameethyl carbamate;propanal
SMILESCCC=O.CCOC(N)=O
InChIInChI=1S/C3H7NO2.C3H6O/c1-2-6-3(4)5;1-2-3-4/h2H2,1H3,(H2,4,5);3H,2H2,1H3
InChIKeyRDZMTGDJXULLHG-UHFFFAOYSA-N
XLogP0.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;propanal?
The IUPAC name of ethyl carbamate;propanal (CID 160598795) is ethyl carbamate;propanal.
What is the SMILES notation for ethyl carbamate;propanal?
The canonical SMILES for ethyl carbamate;propanal is CCC=O.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;propanal?
The InChIKey is RDZMTGDJXULLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.C3H6O/c1-2-6-3(4)5;1-2-3-4/h2H2,1H3,(H2,4,5);3H,2H2,1H3.
What are the key properties of ethyl carbamate;propanal?
ethyl carbamate;propanal has a molecular weight of 147.17 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;propanal is sourced from PubChem (CID 160598795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).