dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate

C15H15NO4 — CID 623350

IUPACdimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2N(C)C=C1C(=O)OC
InChIInChI=1S/C15H15NO4/c1-16-9-12(15(18)20-3)11(14(17)19-2)8-10-6-4-5-7-13(10)16/h4-9H,1-3H3
InChIKeyUSCJGAMJAJLYAE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.75
Rot. Bonds2

About dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate

dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate (PubChem CID 623350) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate
PubChem CID623350
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namedimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2N(C)C=C1C(=O)OC
InChIInChI=1S/C15H15NO4/c1-16-9-12(15(18)20-3)11(14(17)19-2)8-10-6-4-5-7-13(10)16/h4-9H,1-3H3
InChIKeyUSCJGAMJAJLYAE-UHFFFAOYSA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(dimethylamino)cinnamate
CID 6440195
Methyl 4-dimethylaminocinnamate
CID 151468
methyl (Z)-3-(2-methylanilino)prop-2-enoate
CID 71733810
3-(4-(Dimethylamino)benzylidene)dihydro-2(3H)-furanone
CID 6382324
5-(4-Dimethylamino-phenyl)-penta-2,4-dienoic acid methyl ester
CID 90819783
Dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
methyl (2E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate
CID 11390367
methyl 7-fluoro-1H-1-benzazepine-3-carboxylate
CID 175750534
dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
CID 11482801
methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate
CID 13415091
Dimethyl 1,5-dimethyl-1h-1-benzoazepine-3,4-dicarboxylate
CID 12428509
Dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate (CID 623350) is dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate is COC(=O)C1=Cc2ccccc2N(C)C=C1C(=O)OC.
What is the InChIKey of dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate?
The InChIKey is USCJGAMJAJLYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-16-9-12(15(18)20-3)11(14(17)19-2)8-10-6-4-5-7-13(10)16/h4-9H,1-3H3.
What are the key properties of dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate?
dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-1-benzazepine-3,4-dicarboxylate is sourced from PubChem (CID 623350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).