dimethyl 1H-1-benzazepine-2,4-dicarboxylate

C14H13NO4 — CID 16751876

IUPACdimethyl 1H-1-benzazepine-2,4-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2NC(C(=O)OC)=C1
InChIInChI=1S/C14H13NO4/c1-18-13(16)10-7-9-5-3-4-6-11(9)15-12(8-10)14(17)19-2/h3-8,15H,1-2H3
InChIKeyHFYQAJKWGSJYMM-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.73
Rot. Bonds2

About dimethyl 1H-1-benzazepine-2,4-dicarboxylate

dimethyl 1H-1-benzazepine-2,4-dicarboxylate (PubChem CID 16751876) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is dimethyl 1H-1-benzazepine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1H-1-benzazepine-2,4-dicarboxylate
PubChem CID16751876
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namedimethyl 1H-1-benzazepine-2,4-dicarboxylate
SMILESCOC(=O)C1=Cc2ccccc2NC(C(=O)OC)=C1
InChIInChI=1S/C14H13NO4/c1-18-13(16)10-7-9-5-3-4-6-11(9)15-12(8-10)14(17)19-2/h3-8,15H,1-2H3
InChIKeyHFYQAJKWGSJYMM-UHFFFAOYSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1H-1-benzazepine-2,4-dicarboxylate?
The IUPAC name of dimethyl 1H-1-benzazepine-2,4-dicarboxylate (CID 16751876) is dimethyl 1H-1-benzazepine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 1H-1-benzazepine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 1H-1-benzazepine-2,4-dicarboxylate is COC(=O)C1=Cc2ccccc2NC(C(=O)OC)=C1.
What is the InChIKey of dimethyl 1H-1-benzazepine-2,4-dicarboxylate?
The InChIKey is HFYQAJKWGSJYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-13(16)10-7-9-5-3-4-6-11(9)15-12(8-10)14(17)19-2/h3-8,15H,1-2H3.
What are the key properties of dimethyl 1H-1-benzazepine-2,4-dicarboxylate?
dimethyl 1H-1-benzazepine-2,4-dicarboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1H-1-benzazepine-2,4-dicarboxylate is sourced from PubChem (CID 16751876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).