ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate

C12H17NO9 — CID 121452068

IUPACethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate
SMILESC=CC(=O)O.C=CC(=O)OOOC(=O)C=C.CCOC(N)=O
InChIInChI=1S/C6H6O5.C3H7NO2.C3H4O2/c1-3-5(7)9-11-10-6(8)4-2;1-2-6-3(4)5;1-2-3(4)5/h3-4H,1-2H2;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)
InChIKeyICZZBQURUHKGGF-UHFFFAOYSA-N
MW319.27 g/mol
LogP0.65
Rot. Bonds6

About ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate

ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate (PubChem CID 121452068) has the molecular formula C12H17NO9 and a molecular weight of 319.27 g/mol. Its IUPAC name is ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate.

Molecular Properties

Compound Nameethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate
PubChem CID121452068
Molecular FormulaC12H17NO9
Molecular Weight319.27 g/mol
Exact Mass319.09
IUPAC Nameethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate
SMILESC=CC(=O)O.C=CC(=O)OOOC(=O)C=C.CCOC(N)=O
InChIInChI=1S/C6H6O5.C3H7NO2.C3H4O2/c1-3-5(7)9-11-10-6(8)4-2;1-2-6-3(4)5;1-2-3(4)5/h3-4H,1-2H2;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)
InChIKeyICZZBQURUHKGGF-UHFFFAOYSA-N
XLogP0.65
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate?
The IUPAC name of ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate (CID 121452068) is ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate.
What is the SMILES notation for ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate?
The canonical SMILES for ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate is C=CC(=O)O.C=CC(=O)OOOC(=O)C=C.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate?
The InChIKey is ICZZBQURUHKGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5.C3H7NO2.C3H4O2/c1-3-5(7)9-11-10-6(8)4-2;1-2-6-3(4)5;1-2-3(4)5/h3-4H,1-2H2;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5).
What are the key properties of ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate?
ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate has a molecular weight of 319.27 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate is sourced from PubChem (CID 121452068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).