methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate

C12H11FN2O4 — CID 168523640

IUPACmethyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate
SMILESCOC(=O)c1cc(F)cc(OC)c1NC(=O)CC#N
InChIInChI=1S/C12H11FN2O4/c1-18-9-6-7(13)5-8(12(17)19-2)11(9)15-10(16)3-4-14/h5-6H,3H2,1-2H3,(H,15,16)
InChIKeySLIUKRAXDZPXKR-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate

methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate (PubChem CID 168523640) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate
PubChem CID168523640
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Namemethyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate
SMILESCOC(=O)c1cc(F)cc(OC)c1NC(=O)CC#N
InChIInChI=1S/C12H11FN2O4/c1-18-9-6-7(13)5-8(12(17)19-2)11(9)15-10(16)3-4-14/h5-6H,3H2,1-2H3,(H,15,16)
InChIKeySLIUKRAXDZPXKR-UHFFFAOYSA-N
XLogP1.47
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
N-(6-chloro-2-fluoro-3-methoxyphenyl)-2-cyanoacetamide
CID 168521238
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
2-cyano-N-(2,6-difluoro-4-methylphenyl)acetamide
CID 168521532
2-cyano-N-(4-fluoro-2-hydroxy-6-iodophenyl)acetamide
CID 168520911
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
N-(3-bromo-6-methoxy-2-methylphenyl)-2-cyanoacetamide
CID 168523926
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate?
The IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate (CID 168523640) is methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate.
What is the SMILES notation for methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate?
The canonical SMILES for methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate is COC(=O)c1cc(F)cc(OC)c1NC(=O)CC#N.
What is the InChIKey of methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate?
The InChIKey is SLIUKRAXDZPXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-18-9-6-7(13)5-8(12(17)19-2)11(9)15-10(16)3-4-14/h5-6H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate?
methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate has a molecular weight of 266.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate is sourced from PubChem (CID 168523640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).