methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate

C13H11NO4 — CID 139182447

IUPACmethyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2ccccc2c(=O)c1C
InChIInChI=1S/C13H11NO4/c1-7-10(13(17)18-2)14-12(16)9-6-4-3-5-8(9)11(7)15/h3-6H,1-2H3,(H,14,16)
InChIKeyDWRXYQLFGRYANY-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.98
Rot. Bonds1

About methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate

methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate (PubChem CID 139182447) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate
PubChem CID139182447
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2ccccc2c(=O)c1C
InChIInChI=1S/C13H11NO4/c1-7-10(13(17)18-2)14-12(16)9-6-4-3-5-8(9)11(7)15/h3-6H,1-2H3,(H,14,16)
InChIKeyDWRXYQLFGRYANY-UHFFFAOYSA-N
XLogP0.98
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate?
The IUPAC name of methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate (CID 139182447) is methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate?
The canonical SMILES for methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate is COC(=O)c1[nH]c(=O)c2ccccc2c(=O)c1C.
What is the InChIKey of methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate?
The InChIKey is DWRXYQLFGRYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7-10(13(17)18-2)14-12(16)9-6-4-3-5-8(9)11(7)15/h3-6H,1-2H3,(H,14,16).
What are the key properties of methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate?
methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate is sourced from PubChem (CID 139182447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).