ethyl carbamate;isocyanic acid

C5H9N3O4 — CID 87313127

IUPACethyl carbamate;isocyanic acid
SMILESCCOC(N)=O.N=C=O.N=C=O
InChIInChI=1S/C3H7NO2.2CHNO/c1-2-6-3(4)5;2*2-1-3/h2H2,1H3,(H2,4,5);2*2H
InChIKeyWMAPZFAWKYUPFD-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.10
Rot. Bonds1

About ethyl carbamate;isocyanic acid

ethyl carbamate;isocyanic acid (PubChem CID 87313127) has the molecular formula C5H9N3O4 and a molecular weight of 175.14 g/mol. Its IUPAC name is ethyl carbamate;isocyanic acid.

Molecular Properties

Compound Nameethyl carbamate;isocyanic acid
PubChem CID87313127
Molecular FormulaC5H9N3O4
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Nameethyl carbamate;isocyanic acid
SMILESCCOC(N)=O.N=C=O.N=C=O
InChIInChI=1S/C3H7NO2.2CHNO/c1-2-6-3(4)5;2*2-1-3/h2H2,1H3,(H2,4,5);2*2H
InChIKeyWMAPZFAWKYUPFD-UHFFFAOYSA-N
XLogP-0.10
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.10
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 87313127) 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.N=C=O.N=C=O.
What is the InChIKey of ethyl carbamate;isocyanic acid?
The InChIKey is WMAPZFAWKYUPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.2CHNO/c1-2-6-3(4)5;2*2-1-3/h2H2,1H3,(H2,4,5);2*2H.
What are the key properties of ethyl carbamate;isocyanic acid?
ethyl carbamate;isocyanic acid has a molecular weight of 175.14 g/mol, XLogP of -0.10, 1 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 87313127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).