ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate

C12H12N2O4 — CID 122149816

IUPACethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)CC#N)ccc1O
InChIInChI=1S/C12H12N2O4/c1-2-18-12(17)9-7-8(3-4-10(9)15)14-11(16)5-6-13/h3-4,7,15H,2,5H2,1H3,(H,14,16)
InChIKeyJLUPNOBETQYSEO-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.42
Rot. Bonds4

About ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate

ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate (PubChem CID 122149816) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
PubChem CID122149816
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)CC#N)ccc1O
InChIInChI=1S/C12H12N2O4/c1-2-18-12(17)9-7-8(3-4-10(9)15)14-11(16)5-6-13/h3-4,7,15H,2,5H2,1H3,(H,14,16)
InChIKeyJLUPNOBETQYSEO-UHFFFAOYSA-N
XLogP1.42
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
ethyl 2-hydroxy-5-[[2-[(3R)-5-oxooxolan-3-yl]acetyl]amino]benzoate
CID 125144290
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
ethyl 4-acetamido-2-hydroxybenzoate
CID 11665741
2-cyano-N-(3-fluoro-4-methylphenyl)acetamide
CID 24693898
2-cyano-N-(3-ethyl-4-methoxyphenyl)acetamide
CID 115172874
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate?
The IUPAC name of ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate (CID 122149816) is ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate is CCOC(=O)c1cc(NC(=O)CC#N)ccc1O.
What is the InChIKey of ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate?
The InChIKey is JLUPNOBETQYSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-18-12(17)9-7-8(3-4-10(9)15)14-11(16)5-6-13/h3-4,7,15H,2,5H2,1H3,(H,14,16).
What are the key properties of ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate?
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate has a molecular weight of 248.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 122149816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).