2-(2-cyanopropanoylamino)ethyl carbamate

C7H11N3O3 — CID 83210393

IUPAC2-(2-cyanopropanoylamino)ethyl carbamate
SMILESCC(C#N)C(=O)NCCOC(N)=O
InChIInChI=1S/C7H11N3O3/c1-5(4-8)6(11)10-2-3-13-7(9)12/h5H,2-3H2,1H3,(H2,9,12)(H,10,11)
InChIKeyXFKBJZGUHFLWOI-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.64
Rot. Bonds4

About 2-(2-cyanopropanoylamino)ethyl carbamate

2-(2-cyanopropanoylamino)ethyl carbamate (PubChem CID 83210393) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(2-cyanopropanoylamino)ethyl carbamate.

Molecular Properties

Compound Name2-(2-cyanopropanoylamino)ethyl carbamate
PubChem CID83210393
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-(2-cyanopropanoylamino)ethyl carbamate
SMILESCC(C#N)C(=O)NCCOC(N)=O
InChIInChI=1S/C7H11N3O3/c1-5(4-8)6(11)10-2-3-13-7(9)12/h5H,2-3H2,1H3,(H2,9,12)(H,10,11)
InChIKeyXFKBJZGUHFLWOI-UHFFFAOYSA-N
XLogP-0.64
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropanoylamino)ethyl carbamate?
The IUPAC name of 2-(2-cyanopropanoylamino)ethyl carbamate (CID 83210393) is 2-(2-cyanopropanoylamino)ethyl carbamate.
What is the SMILES notation for 2-(2-cyanopropanoylamino)ethyl carbamate?
The canonical SMILES for 2-(2-cyanopropanoylamino)ethyl carbamate is CC(C#N)C(=O)NCCOC(N)=O.
What is the InChIKey of 2-(2-cyanopropanoylamino)ethyl carbamate?
The InChIKey is XFKBJZGUHFLWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-5(4-8)6(11)10-2-3-13-7(9)12/h5H,2-3H2,1H3,(H2,9,12)(H,10,11).
What are the key properties of 2-(2-cyanopropanoylamino)ethyl carbamate?
2-(2-cyanopropanoylamino)ethyl carbamate has a molecular weight of 185.18 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropanoylamino)ethyl carbamate is sourced from PubChem (CID 83210393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).