1-isocyanatoethyl carbamate

C4H6N2O3 — CID 87157477

IUPAC1-isocyanatoethyl carbamate
SMILESCC(N=C=O)OC(N)=O
InChIInChI=1S/C4H6N2O3/c1-3(6-2-7)9-4(5)8/h3H,1H3,(H2,5,8)
InChIKeyLUGJHEADPJSRBF-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.24
Rot. Bonds2

About 1-isocyanatoethyl carbamate

1-isocyanatoethyl carbamate (PubChem CID 87157477) has the molecular formula C4H6N2O3 and a molecular weight of 130.10 g/mol. Its IUPAC name is 1-isocyanatoethyl carbamate.

Molecular Properties

Compound Name1-isocyanatoethyl carbamate
PubChem CID87157477
Molecular FormulaC4H6N2O3
Molecular Weight130.10 g/mol
Exact Mass130.04
IUPAC Name1-isocyanatoethyl carbamate
SMILESCC(N=C=O)OC(N)=O
InChIInChI=1S/C4H6N2O3/c1-3(6-2-7)9-4(5)8/h3H,1H3,(H2,5,8)
InChIKeyLUGJHEADPJSRBF-UHFFFAOYSA-N
XLogP-0.24
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Carbamoyloxyethyl(trimethyl)azanium
CID 20472569
1,2-Diisocyanatoethyl carbamate
CID 23213055
1-(Dimethylamino)ethyl carbamate
CID 25079362
4,5-Dihydro-1,3-oxazole;ethyl carbamate
CID 70205962
1-Isocyanoethyl carbamate
CID 87833960
1-(Dimethylamino)ethyl carbamate;isocyanic acid
CID 88526700
Diisocyanatomethane;ethyl carbamate
CID 88595874
2-Isocyanatoethyl carbamate
CID 117773793
3-Isocyanatopropyl carbamate
CID 154491436
Ethyl carbamate;2-isocyanatopropane
CID 157654422
[(1R)-1-(methylideneamino)ethyl] carbamate
CID 163861509
[2,2-Dimethyl-1-(methylideneamino)propyl] carbamate
CID 164133727

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoethyl carbamate?
The IUPAC name of 1-isocyanatoethyl carbamate (CID 87157477) is 1-isocyanatoethyl carbamate.
What is the SMILES notation for 1-isocyanatoethyl carbamate?
The canonical SMILES for 1-isocyanatoethyl carbamate is CC(N=C=O)OC(N)=O.
What is the InChIKey of 1-isocyanatoethyl carbamate?
The InChIKey is LUGJHEADPJSRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3/c1-3(6-2-7)9-4(5)8/h3H,1H3,(H2,5,8).
What are the key properties of 1-isocyanatoethyl carbamate?
1-isocyanatoethyl carbamate has a molecular weight of 130.10 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl carbamate is sourced from PubChem (CID 87157477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).