prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate

C12H15NO5 — CID 10422372

IUPACprop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
SMILESC=CCOC(=O)NC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C12H15NO5/c1-4-7-18-11(15)13-10-8-9(14)5-6-12(10,16-2)17-3/h4-6,8H,1,7H2,2-3H3,(H,13,15)
InChIKeyFNYRWDRFVIJFGE-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.91
Rot. Bonds5

About prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate

prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate (PubChem CID 10422372) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
PubChem CID10422372
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameprop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
SMILESC=CCOC(=O)NC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C12H15NO5/c1-4-7-18-11(15)13-10-8-9(14)5-6-12(10,16-2)17-3/h4-6,8H,1,7H2,2-3H3,(H,13,15)
InChIKeyFNYRWDRFVIJFGE-UHFFFAOYSA-N
XLogP0.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
The IUPAC name of prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate (CID 10422372) is prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate.
What is the SMILES notation for prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
The canonical SMILES for prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate is C=CCOC(=O)NC1=CC(=O)C=CC1(OC)OC.
What is the InChIKey of prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
The InChIKey is FNYRWDRFVIJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-7-18-11(15)13-10-8-9(14)5-6-12(10,16-2)17-3/h4-6,8H,1,7H2,2-3H3,(H,13,15).
What are the key properties of prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate?
prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate has a molecular weight of 253.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate is sourced from PubChem (CID 10422372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).