(6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid

C15H15ClN2O5 — CID 67959147

IUPAC(6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1/C=C1\CN(C)C(=O)CN(C(=O)O)C1=O
InChIInChI=1S/C15H15ClN2O5/c1-17-7-10(14(20)18(15(21)22)8-13(17)19)5-9-6-11(16)3-4-12(9)23-2/h3-6H,7-8H2,1-2H3,(H,21,22)/b10-5+
InChIKeyGENWLMFBJYBGCH-BJMVGYQFSA-N
MW338.75 g/mol
LogP1.71
Rot. Bonds2

About (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid

(6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid (PubChem CID 67959147) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid
PubChem CID67959147
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name(6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1/C=C1\CN(C)C(=O)CN(C(=O)O)C1=O
InChIInChI=1S/C15H15ClN2O5/c1-17-7-10(14(20)18(15(21)22)8-13(17)19)5-9-6-11(16)3-4-12(9)23-2/h3-6H,7-8H2,1-2H3,(H,21,22)/b10-5+
InChIKeyGENWLMFBJYBGCH-BJMVGYQFSA-N
XLogP1.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid?
The IUPAC name of (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid (CID 67959147) is (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid is COc1ccc(Cl)cc1/C=C1\CN(C)C(=O)CN(C(=O)O)C1=O.
What is the InChIKey of (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid?
The InChIKey is GENWLMFBJYBGCH-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-17-7-10(14(20)18(15(21)22)8-13(17)19)5-9-6-11(16)3-4-12(9)23-2/h3-6H,7-8H2,1-2H3,(H,21,22)/b10-5+.
What are the key properties of (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid?
(6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid has a molecular weight of 338.75 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67959147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).