(2-amino-2-oxoethyl) benzoate

C9H9NO3 — CID 5172949

IUPAC(2-amino-2-oxoethyl) benzoate
SMILESNC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C9H9NO3/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyHBEWADIWKZVJSD-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.33
Rot. Bonds3

About (2-amino-2-oxoethyl) benzoate

(2-amino-2-oxoethyl) benzoate (PubChem CID 5172949) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) benzoate
PubChem CID5172949
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(2-amino-2-oxoethyl) benzoate
SMILESNC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C9H9NO3/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyHBEWADIWKZVJSD-UHFFFAOYSA-N
XLogP0.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-amino-2-oxoethyl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
Amyl Benzoate
CID 16296
3-Methylbut-3-enyl benzoate
CID 521364
Allyl benzoate
CID 11406
Hex-3-enyl benzoate
CID 5352601
Vinyl benzoate
CID 13037

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) benzoate?
The IUPAC name of (2-amino-2-oxoethyl) benzoate (CID 5172949) is (2-amino-2-oxoethyl) benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) benzoate is NC(=O)COC(=O)c1ccccc1.
What is the InChIKey of (2-amino-2-oxoethyl) benzoate?
The InChIKey is HBEWADIWKZVJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11).
What are the key properties of (2-amino-2-oxoethyl) benzoate?
(2-amino-2-oxoethyl) benzoate has a molecular weight of 179.17 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) benzoate is sourced from PubChem (CID 5172949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).