[cyano(methyl)amino] methyl carbonate

C4H6N2O3 — CID 89283667

IUPAC[cyano(methyl)amino] methyl carbonate
SMILESCOC(=O)ON(C)C#N
InChIInChI=1S/C4H6N2O3/c1-6(3-5)9-4(7)8-2/h1-2H3
InChIKeySROHZZIBSASLIQ-UHFFFAOYSA-N
MW130.10 g/mol
LogP0.10
Rot. Bonds1

About [cyano(methyl)amino] methyl carbonate

[cyano(methyl)amino] methyl carbonate (PubChem CID 89283667) has the molecular formula C4H6N2O3 and a molecular weight of 130.10 g/mol. Its IUPAC name is [cyano(methyl)amino] methyl carbonate.

Molecular Properties

Compound Name[cyano(methyl)amino] methyl carbonate
PubChem CID89283667
Molecular FormulaC4H6N2O3
Molecular Weight130.10 g/mol
Exact Mass130.04
IUPAC Name[cyano(methyl)amino] methyl carbonate
SMILESCOC(=O)ON(C)C#N
InChIInChI=1S/C4H6N2O3/c1-6(3-5)9-4(7)8-2/h1-2H3
InChIKeySROHZZIBSASLIQ-UHFFFAOYSA-N
XLogP0.10
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano(methyl)amino] methyl carbonate?
The IUPAC name of [cyano(methyl)amino] methyl carbonate (CID 89283667) is [cyano(methyl)amino] methyl carbonate.
What is the SMILES notation for [cyano(methyl)amino] methyl carbonate?
The canonical SMILES for [cyano(methyl)amino] methyl carbonate is COC(=O)ON(C)C#N.
What is the InChIKey of [cyano(methyl)amino] methyl carbonate?
The InChIKey is SROHZZIBSASLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3/c1-6(3-5)9-4(7)8-2/h1-2H3.
What are the key properties of [cyano(methyl)amino] methyl carbonate?
[cyano(methyl)amino] methyl carbonate has a molecular weight of 130.10 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(methyl)amino] methyl carbonate is sourced from PubChem (CID 89283667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).