ethyl carbamate;isocyanic acid

C7H15N3O5 — CID 172700489

IUPACethyl carbamate;isocyanic acid
SMILESCCOC(N)=O.CCOC(N)=O.N=C=O
InChIInChI=1S/2C3H7NO2.CHNO/c2*1-2-6-3(4)5;2-1-3/h2*2H2,1H3,(H2,4,5);2H
InChIKeyCWZMCZPNGCTXEX-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.10
Rot. Bonds2

About ethyl carbamate;isocyanic acid

ethyl carbamate;isocyanic acid (PubChem CID 172700489) has the molecular formula C7H15N3O5 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl carbamate;isocyanic acid.

Molecular Properties

Compound Nameethyl carbamate;isocyanic acid
PubChem CID172700489
Molecular FormulaC7H15N3O5
Molecular Weight221.21 g/mol
Exact Mass221.10
IUPAC Nameethyl carbamate;isocyanic acid
SMILESCCOC(N)=O.CCOC(N)=O.N=C=O
InChIInChI=1S/2C3H7NO2.CHNO/c2*1-2-6-3(4)5;2-1-3/h2*2H2,1H3,(H2,4,5);2H
InChIKeyCWZMCZPNGCTXEX-UHFFFAOYSA-N
XLogP0.10
TPSA145.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;isocyanic acid?
The IUPAC name of ethyl carbamate;isocyanic acid (CID 172700489) is ethyl carbamate;isocyanic acid.
What is the SMILES notation for ethyl carbamate;isocyanic acid?
The canonical SMILES for ethyl carbamate;isocyanic acid is CCOC(N)=O.CCOC(N)=O.N=C=O.
What is the InChIKey of ethyl carbamate;isocyanic acid?
The InChIKey is CWZMCZPNGCTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7NO2.CHNO/c2*1-2-6-3(4)5;2-1-3/h2*2H2,1H3,(H2,4,5);2H.
What are the key properties of ethyl carbamate;isocyanic acid?
ethyl carbamate;isocyanic acid has a molecular weight of 221.21 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;isocyanic acid is sourced from PubChem (CID 172700489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).