ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate

C7H11N3O3 — CID 167274581

IUPACethyl N-[2-cyano-2-(methylamino)acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)NC
InChIInChI=1S/C7H11N3O3/c1-3-13-7(12)10-6(11)5(4-8)9-2/h5,9H,3H2,1-2H3,(H,10,11,12)
InChIKeyPAVMAMYYBVVGEL-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.63
Rot. Bonds3

About ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate

ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate (PubChem CID 167274581) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-(methylamino)acetyl]carbamate
PubChem CID167274581
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl N-[2-cyano-2-(methylamino)acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)NC
InChIInChI=1S/C7H11N3O3/c1-3-13-7(12)10-6(11)5(4-8)9-2/h5,9H,3H2,1-2H3,(H,10,11,12)
InChIKeyPAVMAMYYBVVGEL-UHFFFAOYSA-N
XLogP-0.63
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate (CID 167274581) is ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)NC.
What is the InChIKey of ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate?
The InChIKey is PAVMAMYYBVVGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-13-7(12)10-6(11)5(4-8)9-2/h5,9H,3H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate?
ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate has a molecular weight of 185.18 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate is sourced from PubChem (CID 167274581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).