ethyl carbamate;urea;diisocyanate

C6H11N5O5-2 — CID 86739068

IUPACethyl carbamate;urea;diisocyanate
SMILESCCOC(N)=O.NC(N)=O.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C3H7NO2.CH4N2O.2CNO/c1-2-6-3(4)5;2-1(3)4;2*2-1-3/h2H2,1H3,(H2,4,5);(H4,2,3,4);;/q;;2*-1
InChIKeyDSIDKVYVAXAFSB-UHFFFAOYSA-N
MW233.18 g/mol
LogP-1.09
Rot. Bonds1

About ethyl carbamate;urea;diisocyanate

ethyl carbamate;urea;diisocyanate (PubChem CID 86739068) has the molecular formula C6H11N5O5-2 and a molecular weight of 233.18 g/mol. Its IUPAC name is ethyl carbamate;urea;diisocyanate.

Molecular Properties

Compound Nameethyl carbamate;urea;diisocyanate
PubChem CID86739068
Molecular FormulaC6H11N5O5-2
Molecular Weight233.18 g/mol
Exact Mass233.08
IUPAC Nameethyl carbamate;urea;diisocyanate
SMILESCCOC(N)=O.NC(N)=O.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C3H7NO2.CH4N2O.2CNO/c1-2-6-3(4)5;2-1(3)4;2*2-1-3/h2H2,1H3,(H2,4,5);(H4,2,3,4);;/q;;2*-1
InChIKeyDSIDKVYVAXAFSB-UHFFFAOYSA-N
XLogP-1.09
TPSA200.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;urea;diisocyanate?
The IUPAC name of ethyl carbamate;urea;diisocyanate (CID 86739068) is ethyl carbamate;urea;diisocyanate.
What is the SMILES notation for ethyl carbamate;urea;diisocyanate?
The canonical SMILES for ethyl carbamate;urea;diisocyanate is CCOC(N)=O.NC(N)=O.[N-]=C=O.[N-]=C=O.
What is the InChIKey of ethyl carbamate;urea;diisocyanate?
The InChIKey is DSIDKVYVAXAFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.CH4N2O.2CNO/c1-2-6-3(4)5;2-1(3)4;2*2-1-3/h2H2,1H3,(H2,4,5);(H4,2,3,4);;/q;;2*-1.
What are the key properties of ethyl carbamate;urea;diisocyanate?
ethyl carbamate;urea;diisocyanate has a molecular weight of 233.18 g/mol, XLogP of -1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;urea;diisocyanate is sourced from PubChem (CID 86739068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).