tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate

C12H19NO2 — CID 123503387

IUPACtert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCC1C=CC=CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9-7-5-6-8-10(9)13-11(14)15-12(2,3)4/h5-10H,1-4H3,(H,13,14)
InChIKeyHBWVNOHHCKJGOI-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate

tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 123503387) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate
PubChem CID123503387
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCC1C=CC=CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9-7-5-6-8-10(9)13-11(14)15-12(2,3)4/h5-10H,1-4H3,(H,13,14)
InChIKeyHBWVNOHHCKJGOI-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate (CID 123503387) is tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate is CC1C=CC=CC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is HBWVNOHHCKJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9-7-5-6-8-10(9)13-11(14)15-12(2,3)4/h5-10H,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate?
tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 209.29 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 123503387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).