propanimidoyl acetate

C5H9NO2 — CID 57100439

IUPACpropanimidoyl acetate
SMILES[H]/N=C(\CC)OC(C)=O
InChIInChI=1S/C5H9NO2/c1-3-5(6)8-4(2)7/h6H,3H2,1-2H3/b6-5+
InChIKeyNKENIQIGLKFBFT-AATRIKPKSA-N
MW115.13 g/mol
LogP0.94
Rot. Bonds1

About propanimidoyl acetate

propanimidoyl acetate (PubChem CID 57100439) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is propanimidoyl acetate.

Molecular Properties

Compound Namepropanimidoyl acetate
PubChem CID57100439
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namepropanimidoyl acetate
SMILES[H]/N=C(\CC)OC(C)=O
InChIInChI=1S/C5H9NO2/c1-3-5(6)8-4(2)7/h6H,3H2,1-2H3/b6-5+
InChIKeyNKENIQIGLKFBFT-AATRIKPKSA-N
XLogP0.94
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.94
H-Bond Donors ≤ 51
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 propanimidoyl acetate?
The IUPAC name of propanimidoyl acetate (CID 57100439) is propanimidoyl acetate.
What is the SMILES notation for propanimidoyl acetate?
The canonical SMILES for propanimidoyl acetate is [H]/N=C(\CC)OC(C)=O.
What is the InChIKey of propanimidoyl acetate?
The InChIKey is NKENIQIGLKFBFT-AATRIKPKSA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-5(6)8-4(2)7/h6H,3H2,1-2H3/b6-5+.
What are the key properties of propanimidoyl acetate?
propanimidoyl acetate has a molecular weight of 115.13 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanimidoyl acetate is sourced from PubChem (CID 57100439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).