N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide

C8H7N3O3 — CID 168860343

IUPACN-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide
SMILESC#CC(=O)NC(NC(=O)C#C)C(N)=O
InChIInChI=1S/C8H7N3O3/c1-3-5(12)10-8(7(9)14)11-6(13)4-2/h1-2,8H,(H2,9,14)(H,10,12)(H,11,13)
InChIKeyQHLYQRZXGKGOIM-UHFFFAOYSA-N
MW193.16 g/mol
LogP-2.70
Rot. Bonds3

About N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide

N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide (PubChem CID 168860343) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide
PubChem CID168860343
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC NameN-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide
SMILESC#CC(=O)NC(NC(=O)C#C)C(N)=O
InChIInChI=1S/C8H7N3O3/c1-3-5(12)10-8(7(9)14)11-6(13)4-2/h1-2,8H,(H2,9,14)(H,10,12)(H,11,13)
InChIKeyQHLYQRZXGKGOIM-UHFFFAOYSA-N
XLogP-2.70
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-2.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide?
The IUPAC name of N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide (CID 168860343) is N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide.
What is the SMILES notation for N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide?
The canonical SMILES for N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide is C#CC(=O)NC(NC(=O)C#C)C(N)=O.
What is the InChIKey of N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide?
The InChIKey is QHLYQRZXGKGOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-3-5(12)10-8(7(9)14)11-6(13)4-2/h1-2,8H,(H2,9,14)(H,10,12)(H,11,13).
What are the key properties of N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide?
N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide has a molecular weight of 193.16 g/mol, XLogP of -2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide is sourced from PubChem (CID 168860343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).