methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate

C12H13N3O4 — CID 23275095

IUPACmethyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
SMILESCOC(=O)NC1=NCC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C12H13N3O4/c1-17-12(16)15-11-13-5-8(14-11)7-2-3-9-10(4-7)19-6-18-9/h2-4,8H,5-6H2,1H3,(H2,13,14,15,16)
InChIKeyZVOXCPZPJRBMEB-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.77
Rot. Bonds1

About methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate

methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate (PubChem CID 23275095) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
PubChem CID23275095
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namemethyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
SMILESCOC(=O)NC1=NCC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C12H13N3O4/c1-17-12(16)15-11-13-5-8(14-11)7-2-3-9-10(4-7)19-6-18-9/h2-4,8H,5-6H2,1H3,(H2,13,14,15,16)
InChIKeyZVOXCPZPJRBMEB-UHFFFAOYSA-N
XLogP0.77
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate (CID 23275095) is methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate is COC(=O)NC1=NCC(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The InChIKey is ZVOXCPZPJRBMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-17-12(16)15-11-13-5-8(14-11)7-2-3-9-10(4-7)19-6-18-9/h2-4,8H,5-6H2,1H3,(H2,13,14,15,16).
What are the key properties of methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate has a molecular weight of 263.25 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-2-yl]carbamate is sourced from PubChem (CID 23275095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).