cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate

C13H21NO2 — CID 132505945

IUPACcyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC1=CC=CCC1)C(C)C
InChIInChI=1S/C13H21NO2/c1-10(2)14(11(3)4)13(15)16-12-8-6-5-7-9-12/h5-6,8,10-11H,7,9H2,1-4H3
InChIKeyHEHFITKGQYIHSD-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.48
Rot. Bonds3

About cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate

cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate (PubChem CID 132505945) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
PubChem CID132505945
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namecyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC1=CC=CCC1)C(C)C
InChIInChI=1S/C13H21NO2/c1-10(2)14(11(3)4)13(15)16-12-8-6-5-7-9-12/h5-6,8,10-11H,7,9H2,1-4H3
InChIKeyHEHFITKGQYIHSD-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate?
The IUPAC name of cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate (CID 132505945) is cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)OC1=CC=CCC1)C(C)C.
What is the InChIKey of cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate?
The InChIKey is HEHFITKGQYIHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)14(11(3)4)13(15)16-12-8-6-5-7-9-12/h5-6,8,10-11H,7,9H2,1-4H3.
What are the key properties of cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate?
cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate has a molecular weight of 223.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 132505945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).