(2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate

C13H17NO4 — CID 70446885

IUPAC(2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)OC2C
InChIInChI=1S/C13H17NO4/c1-8-9-6-5-7-10(16-12(15)14-4)11(9)18-13(2,3)17-8/h5-8H,1-4H3,(H,14,15)
InChIKeyQNIZEZCHTZBFRX-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.61
Rot. Bonds1

About (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate

(2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate (PubChem CID 70446885) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate.

Molecular Properties

Compound Name(2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate
PubChem CID70446885
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)OC2C
InChIInChI=1S/C13H17NO4/c1-8-9-6-5-7-10(16-12(15)14-4)11(9)18-13(2,3)17-8/h5-8H,1-4H3,(H,14,15)
InChIKeyQNIZEZCHTZBFRX-UHFFFAOYSA-N
XLogP2.61
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate
CID 76965064
(2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 6452798
cyclohexanol;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CID 174624397
(2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate
CID 142186469
(2-methoxy-1,3-benzodioxol-4-yl) N-methylcarbamate
CID 21392568
naphthalen-1-yl N-methylcarbamate
CID 23447097
(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
CID 91551144
(2-dimethylarsanylphenyl) N-methylcarbamate;iodomethane
CID 23621979
(2,3-dichlorophenyl) N-methylcarbamate;hydrochloride
CID 141106897
calcium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173073118
magnesium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173327127
[2-(methylcarbamoyloxy)benzoyl] 2-(methylcarbamoyloxy)benzenecarboperoxoate
CID 53245201

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate?
The IUPAC name of (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate (CID 70446885) is (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate.
What is the SMILES notation for (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate?
The canonical SMILES for (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate is CNC(=O)Oc1cccc2c1OC(C)(C)OC2C.
What is the InChIKey of (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate?
The InChIKey is QNIZEZCHTZBFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-9-6-5-7-10(16-12(15)14-4)11(9)18-13(2,3)17-8/h5-8H,1-4H3,(H,14,15).
What are the key properties of (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate?
(2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate has a molecular weight of 251.28 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-4H-1,3-benzodioxin-8-yl) N-methylcarbamate is sourced from PubChem (CID 70446885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).