1,2-diisocyanatoethyl carbamate

C5H5N3O4 — CID 23213055

IUPAC1,2-diisocyanatoethyl carbamate
SMILESNC(=O)OC(CN=C=O)N=C=O
InChIInChI=1S/C5H5N3O4/c6-5(11)12-4(8-3-10)1-7-2-9/h4H,1H2,(H2,6,11)
InChIKeyAIAVWLVMBXTDSS-UHFFFAOYSA-N
MW171.11 g/mol
LogP-0.92
Rot. Bonds4

About 1,2-diisocyanatoethyl carbamate

1,2-diisocyanatoethyl carbamate (PubChem CID 23213055) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 1,2-diisocyanatoethyl carbamate.

Molecular Properties

Compound Name1,2-diisocyanatoethyl carbamate
PubChem CID23213055
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name1,2-diisocyanatoethyl carbamate
SMILESNC(=O)OC(CN=C=O)N=C=O
InChIInChI=1S/C5H5N3O4/c6-5(11)12-4(8-3-10)1-7-2-9/h4H,1H2,(H2,6,11)
InChIKeyAIAVWLVMBXTDSS-UHFFFAOYSA-N
XLogP-0.92
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
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 1,2-diisocyanatoethyl carbamate?
The IUPAC name of 1,2-diisocyanatoethyl carbamate (CID 23213055) is 1,2-diisocyanatoethyl carbamate.
What is the SMILES notation for 1,2-diisocyanatoethyl carbamate?
The canonical SMILES for 1,2-diisocyanatoethyl carbamate is NC(=O)OC(CN=C=O)N=C=O.
What is the InChIKey of 1,2-diisocyanatoethyl carbamate?
The InChIKey is AIAVWLVMBXTDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c6-5(11)12-4(8-3-10)1-7-2-9/h4H,1H2,(H2,6,11).
What are the key properties of 1,2-diisocyanatoethyl carbamate?
1,2-diisocyanatoethyl carbamate has a molecular weight of 171.11 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatoethyl carbamate is sourced from PubChem (CID 23213055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).