methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate

C11H10N2O2 — CID 13445040

IUPACmethyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C(C#N)C#N)C1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)9-4-2-3-8(5-9)10(6-12)7-13/h2-4,8,10H,5H2,1H3
InChIKeyBOZZXIXWMPVQPA-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.33
Rot. Bonds2

About methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate

methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 13445040) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID13445040
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C(C#N)C#N)C1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)9-4-2-3-8(5-9)10(6-12)7-13/h2-4,8,10H,5H2,1H3
InChIKeyBOZZXIXWMPVQPA-UHFFFAOYSA-N
XLogP1.33
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 123847160
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
methyl 5-methylidenecyclohexa-1,3-diene-1-carboxylate
CID 175387361
methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate
CID 141150739
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
CID 89335512
methyl 5-ethylcyclopenta-1,3-diene-1-carboxylate
CID 176533311
methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate
CID 91144826
methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
CID 123495961
methyl (2R)-2-ethyl-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781901
methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
CID 86053832
methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 162563697

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate (CID 13445040) is methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(C(C#N)C#N)C1.
What is the InChIKey of methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BOZZXIXWMPVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-11(14)9-4-2-3-8(5-9)10(6-12)7-13/h2-4,8,10H,5H2,1H3.
What are the key properties of methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate?
methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 13445040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).