methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride

C11H14ClNO4 — CID 140552270

IUPACmethyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride
SMILESCOC(=O)Nc1cccc2c1OC(C)(C)O2.Cl
InChIInChI=1S/C11H13NO4.ClH/c1-11(2)15-8-6-4-5-7(9(8)16-11)12-10(13)14-3;/h4-6H,1-3H3,(H,12,13);1H
InChIKeyDPRUIFOFMDWYNJ-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.79
Rot. Bonds1

About methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride

methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride (PubChem CID 140552270) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride
PubChem CID140552270
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namemethyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride
SMILESCOC(=O)Nc1cccc2c1OC(C)(C)O2.Cl
InChIInChI=1S/C11H13NO4.ClH/c1-11(2)15-8-6-4-5-7(9(8)16-11)12-10(13)14-3;/h4-6H,1-3H3,(H,12,13);1H
InChIKeyDPRUIFOFMDWYNJ-UHFFFAOYSA-N
XLogP2.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
CID 4594667
(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
CID 91551144
methyl N-(2-hydroxyphenyl)carbamate
CID 819280
methyl 2,2-dimethyl-1,3-benzodioxole-4-carboxylate;morpholine
CID 70536999
3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide
CID 175424755
tert-butyl N-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamate
CID 69419090
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea
CID 13455423
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide
CID 121234944
methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
CID 166415130
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
CID 21481699

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride?
The IUPAC name of methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride (CID 140552270) is methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride.
What is the SMILES notation for methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride?
The canonical SMILES for methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride is COC(=O)Nc1cccc2c1OC(C)(C)O2.Cl.
What is the InChIKey of methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride?
The InChIKey is DPRUIFOFMDWYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.ClH/c1-11(2)15-8-6-4-5-7(9(8)16-11)12-10(13)14-3;/h4-6H,1-3H3,(H,12,13);1H.
What are the key properties of methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride?
methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride has a molecular weight of 259.69 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride is sourced from PubChem (CID 140552270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).