methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate

C11H9FN2O3 — CID 83294015

IUPACmethyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1NC(=O)CC#N
InChIInChI=1S/C11H9FN2O3/c1-17-11(16)7-3-2-4-8(12)10(7)14-9(15)5-6-13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyWQKSOXLLOOFGTI-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate

methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate (PubChem CID 83294015) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
PubChem CID83294015
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1NC(=O)CC#N
InChIInChI=1S/C11H9FN2O3/c1-17-11(16)7-3-2-4-8(12)10(7)14-9(15)5-6-13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyWQKSOXLLOOFGTI-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

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Related Compounds

2-cyano-N-(2,6-difluorophenyl)acetamide
CID 13174846
2-cyano-N-(2-ethoxy-6-fluorophenyl)acetamide
CID 168522527
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate
CID 168523640
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
2-cyano-N-(2,6-diethylphenyl)acetamide
CID 2380490
methyl 3-fluoro-2-(methanesulfonamido)benzoate
CID 58029841
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-fluorobenzamide
CID 108922857
2-cyano-N-(2,6-difluoro-4-methylphenyl)acetamide
CID 168521532
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
CID 168520573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
The IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate (CID 83294015) is methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate.
What is the SMILES notation for methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
The canonical SMILES for methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate is COC(=O)c1cccc(F)c1NC(=O)CC#N.
What is the InChIKey of methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
The InChIKey is WQKSOXLLOOFGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-17-11(16)7-3-2-4-8(12)10(7)14-9(15)5-6-13/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
methyl 2-[(2-cyanoacetyl)amino]-3-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 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate is sourced from PubChem (CID 83294015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).