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

C12H11N3O4 — CID 70628448

IUPACmethyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C12H11N3O4/c1-17-12(16)15-11-13-5-8(14-11)7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H2,13,14,15,16)
InChIKeyVDGQDKJSULXACY-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.98
Rot. Bonds2

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

methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate (PubChem CID 70628448) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
PubChem CID70628448
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namemethyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C12H11N3O4/c1-17-12(16)15-11-13-5-8(14-11)7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H2,13,14,15,16)
InChIKeyVDGQDKJSULXACY-UHFFFAOYSA-N
XLogP1.98
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-(5-phenyl-1H-imidazol-2-yl)carbamate
CID 141231545
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]hydrazine
CID 116884079
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide
CID 95339295
N-[1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]cyclopropanecarboxamide
CID 56790330
1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 43651339
5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole
CID 61214973
N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60854851
cis-(1R,2S)-N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]-2-methyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 95334194
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
CID 135329823
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide
CID 116883951
N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide
CID 163980995

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate (CID 70628448) is methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate?
The InChIKey is VDGQDKJSULXACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-17-12(16)15-11-13-5-8(14-11)7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H2,13,14,15,16).
What are the key properties of methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate?
methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate has a molecular weight of 261.24 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate is sourced from PubChem (CID 70628448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).