dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate

C15H10ClFN2O4 — CID 91694225

IUPACdimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(Cl)cc2F)C1(C#N)C#N
InChIInChI=1S/C15H10ClFN2O4/c1-22-12(20)15(13(21)23-2)11(14(15,6-18)7-19)9-4-3-8(16)5-10(9)17/h3-5,11H,1-2H3
InChIKeyQIFDEUOLINXORE-UHFFFAOYSA-N
MW336.71 g/mol
LogP1.94
Rot. Bonds3

About dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate

dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate (PubChem CID 91694225) has the molecular formula C15H10ClFN2O4 and a molecular weight of 336.71 g/mol. Its IUPAC name is dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
PubChem CID91694225
Molecular FormulaC15H10ClFN2O4
Molecular Weight336.71 g/mol
Exact Mass336.03
IUPAC Namedimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(Cl)cc2F)C1(C#N)C#N
InChIInChI=1S/C15H10ClFN2O4/c1-22-12(20)15(13(21)23-2)11(14(15,6-18)7-19)9-4-3-8(16)5-10(9)17/h3-5,11H,1-2H3
InChIKeyQIFDEUOLINXORE-UHFFFAOYSA-N
XLogP1.94
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 51.94
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-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 91694182
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CID 101424727
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 90967173
methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 21480715
4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
(4-chloro-2-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 115791460
dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
CID 11453600
(4-chloro-2-fluorophenyl)-(2,6-dimethoxyphenyl)methanone
CID 116809979
dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101269157

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate (CID 91694225) is dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccc(Cl)cc2F)C1(C#N)C#N.
What is the InChIKey of dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate?
The InChIKey is QIFDEUOLINXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O4/c1-22-12(20)15(13(21)23-2)11(14(15,6-18)7-19)9-4-3-8(16)5-10(9)17/h3-5,11H,1-2H3.
What are the key properties of dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate?
dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate has a molecular weight of 336.71 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 91694225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).