ethyl (prop-2-enoxycarbonylamino) carbonate

C7H11NO5 — CID 101097920

IUPACethyl (prop-2-enoxycarbonylamino) carbonate
SMILESC=CCOC(=O)NOC(=O)OCC
InChIInChI=1S/C7H11NO5/c1-3-5-12-6(9)8-13-7(10)11-4-2/h3H,1,4-5H2,2H3,(H,8,9)
InChIKeyBNDYVBFYIVDJGF-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.99
Rot. Bonds3

About ethyl (prop-2-enoxycarbonylamino) carbonate

ethyl (prop-2-enoxycarbonylamino) carbonate (PubChem CID 101097920) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is ethyl (prop-2-enoxycarbonylamino) carbonate.

Molecular Properties

Compound Nameethyl (prop-2-enoxycarbonylamino) carbonate
PubChem CID101097920
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Nameethyl (prop-2-enoxycarbonylamino) carbonate
SMILESC=CCOC(=O)NOC(=O)OCC
InChIInChI=1S/C7H11NO5/c1-3-5-12-6(9)8-13-7(10)11-4-2/h3H,1,4-5H2,2H3,(H,8,9)
InChIKeyBNDYVBFYIVDJGF-UHFFFAOYSA-N
XLogP0.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (prop-2-enoxycarbonylamino) carbonate?
The IUPAC name of ethyl (prop-2-enoxycarbonylamino) carbonate (CID 101097920) is ethyl (prop-2-enoxycarbonylamino) carbonate.
What is the SMILES notation for ethyl (prop-2-enoxycarbonylamino) carbonate?
The canonical SMILES for ethyl (prop-2-enoxycarbonylamino) carbonate is C=CCOC(=O)NOC(=O)OCC.
What is the InChIKey of ethyl (prop-2-enoxycarbonylamino) carbonate?
The InChIKey is BNDYVBFYIVDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-3-5-12-6(9)8-13-7(10)11-4-2/h3H,1,4-5H2,2H3,(H,8,9).
What are the key properties of ethyl (prop-2-enoxycarbonylamino) carbonate?
ethyl (prop-2-enoxycarbonylamino) carbonate has a molecular weight of 189.17 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (prop-2-enoxycarbonylamino) carbonate is sourced from PubChem (CID 101097920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).