methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate

C16H19NO2 — CID 14642197

IUPACmethyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate
SMILESCOC(=O)C1=C/N(C)c2ccccc2CC/C(C)=C\1
InChIInChI=1S/C16H19NO2/c1-12-8-9-13-6-4-5-7-15(13)17(2)11-14(10-12)16(18)19-3/h4-7,10-11H,8-9H2,1-3H3/b12-10-,14-11+
InChIKeyYBNBEWBMUWYBBH-NNIWUBQSSA-N
MW257.33 g/mol
LogP3.07
Rot. Bonds1

About methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate

methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate (PubChem CID 14642197) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate
PubChem CID14642197
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate
SMILESCOC(=O)C1=C/N(C)c2ccccc2CC/C(C)=C\1
InChIInChI=1S/C16H19NO2/c1-12-8-9-13-6-4-5-7-15(13)17(2)11-14(10-12)16(18)19-3/h4-7,10-11H,8-9H2,1-3H3/b12-10-,14-11+
InChIKeyYBNBEWBMUWYBBH-NNIWUBQSSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
CID 14642195
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
methyl 7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58055424
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
methyl 3-(9H-acridin-10-yl)propanoate
CID 129155450
methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
CID 17178494
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
(2R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propanoic acid
CID 8548710
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
CID 112616576
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
CID 744395

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate?
The IUPAC name of methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate (CID 14642197) is methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate.
What is the SMILES notation for methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate?
The canonical SMILES for methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate is COC(=O)C1=C/N(C)c2ccccc2CC/C(C)=C\1.
What is the InChIKey of methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate?
The InChIKey is YBNBEWBMUWYBBH-NNIWUBQSSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12-8-9-13-6-4-5-7-15(13)17(2)11-14(10-12)16(18)19-3/h4-7,10-11H,8-9H2,1-3H3/b12-10-,14-11+.
What are the key properties of methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate?
methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate is sourced from PubChem (CID 14642197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).