methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate

C13H7FN4O2 — CID 168606547

IUPACmethyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H7FN4O2/c1-20-13(19)10-3-2-9(14)4-11(10)18-12(7-17)8(5-15)6-16/h2-4,18H,1H3
InChIKeyDZJQEGCFJDKLGI-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate

methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168606547) has the molecular formula C13H7FN4O2 and a molecular weight of 270.22 g/mol. Its IUPAC name is methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168606547
Molecular FormulaC13H7FN4O2
Molecular Weight270.22 g/mol
Exact Mass270.06
IUPAC Namemethyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H7FN4O2/c1-20-13(19)10-3-2-9(14)4-11(10)18-12(7-17)8(5-15)6-16/h2-4,18H,1H3
InChIKeyDZJQEGCFJDKLGI-UHFFFAOYSA-N
XLogP1.85
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168610244
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
CID 60850158
methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate
CID 65464443
methyl 2-[(4-aminobenzoyl)amino]-4-fluorobenzoate
CID 43713810
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
CID 168608780
2-[(5-fluoro-2-methoxycarbonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941976

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate (CID 168606547) is methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate is COC(=O)c1ccc(F)cc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is DZJQEGCFJDKLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4O2/c1-20-13(19)10-3-2-9(14)4-11(10)18-12(7-17)8(5-15)6-16/h2-4,18H,1H3.
What are the key properties of methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate?
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 270.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168606547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).