methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate

C11H9FN2O3 — CID 168520431

IUPACmethyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CC#N)ccc1F
InChIInChI=1S/C11H9FN2O3/c1-17-11(16)8-6-7(2-3-9(8)12)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyAWBCJIDGZAIPOD-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.46
Rot. Bonds3

About methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate

methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate (PubChem CID 168520431) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
PubChem CID168520431
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Namemethyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CC#N)ccc1F
InChIInChI=1S/C11H9FN2O3/c1-17-11(16)8-6-7(2-3-9(8)12)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyAWBCJIDGZAIPOD-UHFFFAOYSA-N
XLogP1.46
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate 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

methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
2-cyano-N-(3-fluoro-4-methylphenyl)acetamide
CID 24693898
N-(3-bromo-4-fluorophenyl)-2-cyanoacetamide
CID 104778645
methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015
methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
CID 60849582
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
CID 79286322
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
CID 122149816
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate (CID 168520431) is methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate is COC(=O)c1cc(NC(=O)CC#N)ccc1F.
What is the InChIKey of methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate?
The InChIKey is AWBCJIDGZAIPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-17-11(16)8-6-7(2-3-9(8)12)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15).
What are the key properties of methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate?
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate has a molecular weight of 236.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 168520431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).