cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate

C12H17NO2 — CID 123784658

IUPACcyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OC1=CCC=CC=C1
InChIInChI=1S/C12H17NO2/c1-10(2)9-13-12(14)15-11-7-5-3-4-6-8-11/h3-5,7-8,10H,6,9H2,1-2H3,(H,13,14)
InChIKeyQDSSPMXLXKRHLA-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.77
Rot. Bonds3

About cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate

cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate (PubChem CID 123784658) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Namecyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate
PubChem CID123784658
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namecyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OC1=CCC=CC=C1
InChIInChI=1S/C12H17NO2/c1-10(2)9-13-12(14)15-11-7-5-3-4-6-8-11/h3-5,7-8,10H,6,9H2,1-2H3,(H,13,14)
InChIKeyQDSSPMXLXKRHLA-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate?
The IUPAC name of cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate (CID 123784658) is cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate.
What is the SMILES notation for cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate?
The canonical SMILES for cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate is CC(C)CNC(=O)OC1=CCC=CC=C1.
What is the InChIKey of cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate?
The InChIKey is QDSSPMXLXKRHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-10(2)9-13-12(14)15-11-7-5-3-4-6-8-11/h3-5,7-8,10H,6,9H2,1-2H3,(H,13,14).
What are the key properties of cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate?
cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate has a molecular weight of 207.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 123784658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).