1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate

C12H19NO2 — CID 123989393

IUPAC1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate
SMILESCC(OC(=O)N(C)C)C1=CCC=CCC1
InChIInChI=1S/C12H19NO2/c1-10(15-12(14)13(2)3)11-8-6-4-5-7-9-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyXBSOANGPCDIASD-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.74
Rot. Bonds2

About 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate

1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate (PubChem CID 123989393) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate
PubChem CID123989393
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate
SMILESCC(OC(=O)N(C)C)C1=CCC=CCC1
InChIInChI=1S/C12H19NO2/c1-10(15-12(14)13(2)3)11-8-6-4-5-7-9-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyXBSOANGPCDIASD-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate?
The IUPAC name of 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate (CID 123989393) is 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate.
What is the SMILES notation for 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate?
The canonical SMILES for 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate is CC(OC(=O)N(C)C)C1=CCC=CCC1.
What is the InChIKey of 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate?
The InChIKey is XBSOANGPCDIASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(15-12(14)13(2)3)11-8-6-4-5-7-9-11/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate?
1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate has a molecular weight of 209.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4-dien-1-ylethyl N,N-dimethylcarbamate is sourced from PubChem (CID 123989393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).