2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate

C13H12N2O4 — CID 168522820

IUPAC2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate
SMILESCC(=O)COC(=O)c1ccccc1NC(=O)CC#N
InChIInChI=1S/C13H12N2O4/c1-9(16)8-19-13(18)10-4-2-3-5-11(10)15-12(17)6-7-14/h2-5H,6,8H2,1H3,(H,15,17)
InChIKeySQYBUGFOULHTBC-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.28
Rot. Bonds5

About 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate

2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate (PubChem CID 168522820) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate
PubChem CID168522820
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate
SMILESCC(=O)COC(=O)c1ccccc1NC(=O)CC#N
InChIInChI=1S/C13H12N2O4/c1-9(16)8-19-13(18)10-4-2-3-5-11(10)15-12(17)6-7-14/h2-5H,6,8H2,1H3,(H,15,17)
InChIKeySQYBUGFOULHTBC-UHFFFAOYSA-N
XLogP1.28
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168523295
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate
CID 4790190
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-methylbenzamide
CID 108922967
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
ethyl 2-(propanoylamino)benzoate
CID 4190428
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 28593747
[2-(4-methylphenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 955166
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953752

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate (CID 168522820) is 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate is CC(=O)COC(=O)c1ccccc1NC(=O)CC#N.
What is the InChIKey of 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is SQYBUGFOULHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9(16)8-19-13(18)10-4-2-3-5-11(10)15-12(17)6-7-14/h2-5H,6,8H2,1H3,(H,15,17).
What are the key properties of 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate?
2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 260.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 168522820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).