methyl N-(N'-methylcarbamimidoyl)carbamate

C4H9N3O2 — CID 23423864

IUPACmethyl N-(N'-methylcarbamimidoyl)carbamate
SMILESC/N=C(\N)NC(=O)OC
InChIInChI=1S/C4H9N3O2/c1-6-3(5)7-4(8)9-2/h1-2H3,(H3,5,6,7,8)
InChIKeyCTTQZMFVWLLLCK-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.71
Rot. Bonds

About methyl N-(N'-methylcarbamimidoyl)carbamate

methyl N-(N'-methylcarbamimidoyl)carbamate (PubChem CID 23423864) has the molecular formula C4H9N3O2 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl N-(N'-methylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namemethyl N-(N'-methylcarbamimidoyl)carbamate
PubChem CID23423864
Molecular FormulaC4H9N3O2
Molecular Weight131.13 g/mol
Exact Mass131.07
IUPAC Namemethyl N-(N'-methylcarbamimidoyl)carbamate
SMILESC/N=C(\N)NC(=O)OC
InChIInChI=1S/C4H9N3O2/c1-6-3(5)7-4(8)9-2/h1-2H3,(H3,5,6,7,8)
InChIKeyCTTQZMFVWLLLCK-UHFFFAOYSA-N
XLogP-0.71
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(N'-methylcarbamimidoyl)carbamate?
The IUPAC name of methyl N-(N'-methylcarbamimidoyl)carbamate (CID 23423864) is methyl N-(N'-methylcarbamimidoyl)carbamate.
What is the SMILES notation for methyl N-(N'-methylcarbamimidoyl)carbamate?
The canonical SMILES for methyl N-(N'-methylcarbamimidoyl)carbamate is C/N=C(\N)NC(=O)OC.
What is the InChIKey of methyl N-(N'-methylcarbamimidoyl)carbamate?
The InChIKey is CTTQZMFVWLLLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2/c1-6-3(5)7-4(8)9-2/h1-2H3,(H3,5,6,7,8).
What are the key properties of methyl N-(N'-methylcarbamimidoyl)carbamate?
methyl N-(N'-methylcarbamimidoyl)carbamate has a molecular weight of 131.13 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(N'-methylcarbamimidoyl)carbamate is sourced from PubChem (CID 23423864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).