[5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate

C16H11ClN2O4 — CID 168521810

IUPAC[5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate
SMILESN#CCC(=O)Nc1cc(Cl)cc(OC(=O)c2ccccc2)c1O
InChIInChI=1S/C16H11ClN2O4/c17-11-8-12(19-14(20)6-7-18)15(21)13(9-11)23-16(22)10-4-2-1-3-5-10/h1-5,8-9,21H,6H2,(H,19,20)
InChIKeyNQXDKPNXSORZEZ-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.12
Rot. Bonds4

About [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate

[5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate (PubChem CID 168521810) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate.

Molecular Properties

Compound Name[5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate
PubChem CID168521810
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name[5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate
SMILESN#CCC(=O)Nc1cc(Cl)cc(OC(=O)c2ccccc2)c1O
InChIInChI=1S/C16H11ClN2O4/c17-11-8-12(19-14(20)6-7-18)15(21)13(9-11)23-16(22)10-4-2-1-3-5-10/h1-5,8-9,21H,6H2,(H,19,20)
InChIKeyNQXDKPNXSORZEZ-UHFFFAOYSA-N
XLogP3.12
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] 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

[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate
CID 169339355
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922875
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
N-(2-bromo-5-chlorophenyl)-2-cyanoacetamide
CID 81270486
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
2-cyano-N-(4-ethyl-2-hydroxyphenyl)acetamide
CID 168520330
methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
CID 168520573
benzyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168523295
2-cyano-N-(2,3-dichloro-4-fluorophenyl)acetamide
CID 168520371
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate?
The IUPAC name of [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate (CID 168521810) is [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate.
What is the SMILES notation for [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate?
The canonical SMILES for [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate is N#CCC(=O)Nc1cc(Cl)cc(OC(=O)c2ccccc2)c1O.
What is the InChIKey of [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate?
The InChIKey is NQXDKPNXSORZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c17-11-8-12(19-14(20)6-7-18)15(21)13(9-11)23-16(22)10-4-2-1-3-5-10/h1-5,8-9,21H,6H2,(H,19,20).
What are the key properties of [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate?
[5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate has a molecular weight of 330.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate is sourced from PubChem (CID 168521810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).