prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate

C13H11FN2O3 — CID 168521522

IUPACprop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)CC#N)c(F)c1
InChIInChI=1S/C13H11FN2O3/c1-2-7-19-13(18)9-3-4-11(10(14)8-9)16-12(17)5-6-15/h2-4,8H,1,5,7H2,(H,16,17)
InChIKeyVCMVUQMJLPTZOH-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.02
Rot. Bonds5

About prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate

prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate (PubChem CID 168521522) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
PubChem CID168521522
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Nameprop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)CC#N)c(F)c1
InChIInChI=1S/C13H11FN2O3/c1-2-7-19-13(18)9-3-4-11(10(14)8-9)16-12(17)5-6-15/h2-4,8H,1,5,7H2,(H,16,17)
InChIKeyVCMVUQMJLPTZOH-UHFFFAOYSA-N
XLogP2.02
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
CID 82350189
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
2-cyano-N-(2,3-dichloro-4-fluorophenyl)acetamide
CID 168520371
2-cyano-N-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
CID 168520551
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
2-cyano-N-(4-prop-2-enoxyphenyl)acetamide
CID 168522487

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
The IUPAC name of prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate (CID 168521522) is prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate.
What is the SMILES notation for prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
The canonical SMILES for prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate is C=CCOC(=O)c1ccc(NC(=O)CC#N)c(F)c1.
What is the InChIKey of prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
The InChIKey is VCMVUQMJLPTZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-2-7-19-13(18)9-3-4-11(10(14)8-9)16-12(17)5-6-15/h2-4,8H,1,5,7H2,(H,16,17).
What are the key properties of prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate?
prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate has a molecular weight of 262.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate is sourced from PubChem (CID 168521522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).