1-isocyanoethyl carbamate

C4H6N2O2 — CID 87833960

IUPAC1-isocyanoethyl carbamate
SMILES[C-]#[N+]C(C)OC(N)=O
InChIInChI=1S/C4H6N2O2/c1-3(6-2)8-4(5)7/h3H,1H3,(H2,5,7)
InChIKeyARKMPIQZDAMZGG-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.35
Rot. Bonds1

About 1-isocyanoethyl carbamate

1-isocyanoethyl carbamate (PubChem CID 87833960) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 1-isocyanoethyl carbamate.

Molecular Properties

Compound Name1-isocyanoethyl carbamate
PubChem CID87833960
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name1-isocyanoethyl carbamate
SMILES[C-]#[N+]C(C)OC(N)=O
InChIInChI=1S/C4H6N2O2/c1-3(6-2)8-4(5)7/h3H,1H3,(H2,5,7)
InChIKeyARKMPIQZDAMZGG-UHFFFAOYSA-N
XLogP0.35
TPSA56.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanoethyl carbamate?
The IUPAC name of 1-isocyanoethyl carbamate (CID 87833960) is 1-isocyanoethyl carbamate.
What is the SMILES notation for 1-isocyanoethyl carbamate?
The canonical SMILES for 1-isocyanoethyl carbamate is [C-]#[N+]C(C)OC(N)=O.
What is the InChIKey of 1-isocyanoethyl carbamate?
The InChIKey is ARKMPIQZDAMZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c1-3(6-2)8-4(5)7/h3H,1H3,(H2,5,7).
What are the key properties of 1-isocyanoethyl carbamate?
1-isocyanoethyl carbamate has a molecular weight of 114.10 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanoethyl carbamate is sourced from PubChem (CID 87833960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).