(propan-2-ylideneamino) acetate

C5H9NO2 — CID 2795071

IUPAC(propan-2-ylideneamino) acetate
SMILESCC(=O)ON=C(C)C
InChIInChI=1S/C5H9NO2/c1-4(2)6-8-5(3)7/h1-3H3
InChIKeyGMZRHQOQCJMESC-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.95
Rot. Bonds1

About (propan-2-ylideneamino) acetate

(propan-2-ylideneamino) acetate (PubChem CID 2795071) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is (propan-2-ylideneamino) acetate.

Molecular Properties

Compound Name(propan-2-ylideneamino) acetate
PubChem CID2795071
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name(propan-2-ylideneamino) acetate
SMILESCC(=O)ON=C(C)C
InChIInChI=1S/C5H9NO2/c1-4(2)6-8-5(3)7/h1-3H3
InChIKeyGMZRHQOQCJMESC-UHFFFAOYSA-N
XLogP0.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 (propan-2-ylideneamino) acetate?
The IUPAC name of (propan-2-ylideneamino) acetate (CID 2795071) is (propan-2-ylideneamino) acetate.
What is the SMILES notation for (propan-2-ylideneamino) acetate?
The canonical SMILES for (propan-2-ylideneamino) acetate is CC(=O)ON=C(C)C.
What is the InChIKey of (propan-2-ylideneamino) acetate?
The InChIKey is GMZRHQOQCJMESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-4(2)6-8-5(3)7/h1-3H3.
What are the key properties of (propan-2-ylideneamino) acetate?
(propan-2-ylideneamino) acetate has a molecular weight of 115.13 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) acetate is sourced from PubChem (CID 2795071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).