dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate

C16H14N2O4 — CID 101424727

IUPACdimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(C)cc2)C1(C#N)C#N
InChIInChI=1S/C16H14N2O4/c1-10-4-6-11(7-5-10)12-15(8-17,9-18)16(12,13(19)21-2)14(20)22-3/h4-7,12H,1-3H3
InChIKeyYAQLKIXJQAAUCQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.46
Rot. Bonds3

About dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate

dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 101424727) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
PubChem CID101424727
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namedimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(C)cc2)C1(C#N)C#N
InChIInChI=1S/C16H14N2O4/c1-10-4-6-11(7-5-10)12-15(8-17,9-18)16(12,13(19)21-2)14(20)22-3/h4-7,12H,1-3H3
InChIKeyYAQLKIXJQAAUCQ-UHFFFAOYSA-N
XLogP1.46
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.46
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
methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
CID 101238052
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918
dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
CID 91694225
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate
CID 143400611
methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate
CID 102172877
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate
CID 15416202
dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102340391
methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate
CID 135001322
trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102366013

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate (CID 101424727) is dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccc(C)cc2)C1(C#N)C#N.
What is the InChIKey of dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is YAQLKIXJQAAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10-4-6-11(7-5-10)12-15(8-17,9-18)16(12,13(19)21-2)14(20)22-3/h4-7,12H,1-3H3.
What are the key properties of dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate?
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.46, 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-(4-methylphenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 101424727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).