methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate

C15H11NO2 — CID 23243874

IUPACmethyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate
SMILESCOC(=O)C1=C(C#N)C2C=CC1c1ccccc12
InChIInChI=1S/C15H11NO2/c1-18-15(17)14-12-7-6-11(13(14)8-16)9-4-2-3-5-10(9)12/h2-7,11-12H,1H3
InChIKeyDFORENKKTVUSAN-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.43
Rot. Bonds1

About methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate

methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate (PubChem CID 23243874) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate.

Molecular Properties

Compound Namemethyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate
PubChem CID23243874
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Namemethyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate
SMILESCOC(=O)C1=C(C#N)C2C=CC1c1ccccc12
InChIInChI=1S/C15H11NO2/c1-18-15(17)14-12-7-6-11(13(14)8-16)9-4-2-3-5-10(9)12/h2-7,11-12H,1H3
InChIKeyDFORENKKTVUSAN-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate with MolForge

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Related Compounds

methyl 10-cyanotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 23243878
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 134885145
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 3156372
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
CID 13256641
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655

Frequently Asked Questions

What is the IUPAC name of methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate?
The IUPAC name of methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate (CID 23243874) is methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate.
What is the SMILES notation for methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate?
The canonical SMILES for methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate is COC(=O)C1=C(C#N)C2C=CC1c1ccccc12.
What is the InChIKey of methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate?
The InChIKey is DFORENKKTVUSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-18-15(17)14-12-7-6-11(13(14)8-16)9-4-2-3-5-10(9)12/h2-7,11-12H,1H3.
What are the key properties of methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate?
methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate has a molecular weight of 237.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate is sourced from PubChem (CID 23243874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).