methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate

C14H12N2O2 — CID 85085864

IUPACmethyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C14H12N2O2/c1-18-13(17)12-7-11(14(12,8-15)9-16)10-5-3-2-4-6-10/h2-6,11-12H,7H2,1H3
InChIKeyQVJRFMYVTLLYEU-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.00
Rot. Bonds2

About methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate

methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate (PubChem CID 85085864) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
PubChem CID85085864
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Namemethyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C14H12N2O2/c1-18-13(17)12-7-11(14(12,8-15)9-16)10-5-3-2-4-6-10/h2-6,11-12H,7H2,1H3
InChIKeyQVJRFMYVTLLYEU-UHFFFAOYSA-N
XLogP2.00
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate
CID 11674165
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
CID 95989688
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate
CID 10762058

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate?
The IUPAC name of methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate (CID 85085864) is methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate is COC(=O)C1CC(c2ccccc2)C1(C#N)C#N.
What is the InChIKey of methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate?
The InChIKey is QVJRFMYVTLLYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-18-13(17)12-7-11(14(12,8-15)9-16)10-5-3-2-4-6-10/h2-6,11-12H,7H2,1H3.
What are the key properties of methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate?
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 85085864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).