4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate

C15H15NO4 — CID 16751877

IUPAC4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
SMILESCCOC(=O)C1=Cc2ccccc2NC(C(=O)OC)=C1
InChIInChI=1S/C15H15NO4/c1-3-20-14(17)11-8-10-6-4-5-7-12(10)16-13(9-11)15(18)19-2/h4-9,16H,3H2,1-2H3
InChIKeyHSZGSYMABQQLDJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.12
Rot. Bonds3

About 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate (PubChem CID 16751877) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
PubChem CID16751877
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
SMILESCCOC(=O)C1=Cc2ccccc2NC(C(=O)OC)=C1
InChIInChI=1S/C15H15NO4/c1-3-20-14(17)11-8-10-6-4-5-7-12(10)16-13(9-11)15(18)19-2/h4-9,16H,3H2,1-2H3
InChIKeyHSZGSYMABQQLDJ-UHFFFAOYSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 282844
ethyl (2Z)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
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CID 307962
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CID 4218599

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate (CID 16751877) is 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate is CCOC(=O)C1=Cc2ccccc2NC(C(=O)OC)=C1.
What is the InChIKey of 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
The InChIKey is HSZGSYMABQQLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-20-14(17)11-8-10-6-4-5-7-12(10)16-13(9-11)15(18)19-2/h4-9,16H,3H2,1-2H3.
What are the key properties of 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate has a molecular weight of 273.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate is sourced from PubChem (CID 16751877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).