dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate

C17H19NO4 — CID 13143653

IUPACdimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)c2ccccc2N(C)C(C)=C1C(=O)OC
InChIInChI=1S/C17H19NO4/c1-10-12-8-6-7-9-13(12)18(3)11(2)15(17(20)22-5)14(10)16(19)21-4/h6-9H,1-5H3
InChIKeyATWQERIJJUMFGT-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.53
Rot. Bonds2

About dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate

dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate (PubChem CID 13143653) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
PubChem CID13143653
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namedimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)c2ccccc2N(C)C(C)=C1C(=O)OC
InChIInChI=1S/C17H19NO4/c1-10-12-8-6-7-9-13(12)18(3)11(2)15(17(20)22-5)14(10)16(19)21-4/h6-9H,1-5H3
InChIKeyATWQERIJJUMFGT-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl 10-methyl-1H-acridine-9-carboxylate
CID 22476889
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
CID 14642195
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
dimethyl 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-2H-pyridine-3,5-dicarboxylate
CID 15063535
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 3-methyl-5-(2-propan-2-ylphenyl)benzoate
CID 70085753
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798
methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate
CID 67057833

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate?
The IUPAC name of dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate (CID 13143653) is dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate is COC(=O)C1=C(C)c2ccccc2N(C)C(C)=C1C(=O)OC.
What is the InChIKey of dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate?
The InChIKey is ATWQERIJJUMFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-12-8-6-7-9-13(12)18(3)11(2)15(17(20)22-5)14(10)16(19)21-4/h6-9H,1-5H3.
What are the key properties of dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate?
dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate is sourced from PubChem (CID 13143653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).