dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate

C15H11FN2O4 — CID 91694182

IUPACdimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2cccc(F)c2)C1(C#N)C#N
InChIInChI=1S/C15H11FN2O4/c1-21-12(19)15(13(20)22-2)11(14(15,7-17)8-18)9-4-3-5-10(16)6-9/h3-6,11H,1-2H3
InChIKeyMVLQGSJBGZFFLG-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.29
Rot. Bonds3

About dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate

dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 91694182) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
PubChem CID91694182
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Namedimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2cccc(F)c2)C1(C#N)C#N
InChIInChI=1S/C15H11FN2O4/c1-21-12(19)15(13(20)22-2)11(14(15,7-17)8-18)9-4-3-5-10(16)6-9/h3-6,11H,1-2H3
InChIKeyMVLQGSJBGZFFLG-UHFFFAOYSA-N
XLogP1.29
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
CID 91694225
dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate
CID 50992601
(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727
2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile
CID 134811916
methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
CID 95212361
methyl 4-(3-fluorophenyl)-2-methylpiperidine-2-carboxylate
CID 117258353
dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 10504618
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
methyl (1S,3S,3aR,6aR)-1-(3-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901684
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate (CID 91694182) is dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2cccc(F)c2)C1(C#N)C#N.
What is the InChIKey of dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is MVLQGSJBGZFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O4/c1-21-12(19)15(13(20)22-2)11(14(15,7-17)8-18)9-4-3-5-10(16)6-9/h3-6,11H,1-2H3.
What are the key properties of dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 302.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 91694182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).