ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

C20H22Cl2N2O2 — CID 67029296

IUPACethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C1CCC2(C)C1(C)C
InChIInChI=1S/C20H22Cl2N2O2/c1-5-26-18(25)16-15-12-8-9-20(4,19(12,2)3)17(15)24(23-16)14-7-6-11(21)10-13(14)22/h6-7,10,12H,5,8-9H2,1-4H3
InChIKeyPTUYYFCSJNMXSP-UHFFFAOYSA-N
MW393.31 g/mol
LogP5.53
Rot. Bonds3

About ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 67029296) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID67029296
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Nameethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C1CCC2(C)C1(C)C
InChIInChI=1S/C20H22Cl2N2O2/c1-5-26-18(25)16-15-12-8-9-20(4,19(12,2)3)17(15)24(23-16)14-7-6-11(21)10-13(14)22/h6-7,10,12H,5,8-9H2,1-4H3
InChIKeyPTUYYFCSJNMXSP-UHFFFAOYSA-N
XLogP5.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67030041
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate
CID 18313478
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
CID 91402425
ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118436846
[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate
CID 97021973
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 67029296) is ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C1CCC2(C)C1(C)C.
What is the InChIKey of ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is PTUYYFCSJNMXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-5-26-18(25)16-15-12-8-9-20(4,19(12,2)3)17(15)24(23-16)14-7-6-11(21)10-13(14)22/h6-7,10,12H,5,8-9H2,1-4H3.
What are the key properties of ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 393.31 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 67029296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).