methyl N-(1H-imidazol-5-ylmethyl)carbamate

C6H9N3O2 — CID 54236113

IUPACmethyl N-(1H-imidazol-5-ylmethyl)carbamate
SMILESCOC(=O)NCc1cnc[nH]1
InChIInChI=1S/C6H9N3O2/c1-11-6(10)8-3-5-2-7-4-9-5/h2,4H,3H2,1H3,(H,7,9)(H,8,10)
InChIKeyQMRMBIQCCKTHMS-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.27
Rot. Bonds2

About methyl N-(1H-imidazol-5-ylmethyl)carbamate

methyl N-(1H-imidazol-5-ylmethyl)carbamate (PubChem CID 54236113) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl N-(1H-imidazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Namemethyl N-(1H-imidazol-5-ylmethyl)carbamate
PubChem CID54236113
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl N-(1H-imidazol-5-ylmethyl)carbamate
SMILESCOC(=O)NCc1cnc[nH]1
InChIInChI=1S/C6H9N3O2/c1-11-6(10)8-3-5-2-7-4-9-5/h2,4H,3H2,1H3,(H,7,9)(H,8,10)
InChIKeyQMRMBIQCCKTHMS-UHFFFAOYSA-N
XLogP0.27
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1H-imidazol-5-ylmethyl)carbamate?
The IUPAC name of methyl N-(1H-imidazol-5-ylmethyl)carbamate (CID 54236113) is methyl N-(1H-imidazol-5-ylmethyl)carbamate.
What is the SMILES notation for methyl N-(1H-imidazol-5-ylmethyl)carbamate?
The canonical SMILES for methyl N-(1H-imidazol-5-ylmethyl)carbamate is COC(=O)NCc1cnc[nH]1.
What is the InChIKey of methyl N-(1H-imidazol-5-ylmethyl)carbamate?
The InChIKey is QMRMBIQCCKTHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-11-6(10)8-3-5-2-7-4-9-5/h2,4H,3H2,1H3,(H,7,9)(H,8,10).
What are the key properties of methyl N-(1H-imidazol-5-ylmethyl)carbamate?
methyl N-(1H-imidazol-5-ylmethyl)carbamate has a molecular weight of 155.16 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1H-imidazol-5-ylmethyl)carbamate is sourced from PubChem (CID 54236113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).