7-oxoazepane-2,2-dicarboxamide

C8H13N3O3 — CID 135799851

IUPAC7-oxoazepane-2,2-dicarboxamide
SMILESNC(=O)C1(C(N)=O)CCCCC(=O)N1
InChIInChI=1S/C8H13N3O3/c9-6(13)8(7(10)14)4-2-1-3-5(12)11-8/h1-4H2,(H2,9,13)(H2,10,14)(H,11,12)
InChIKeyPYIKHHSSXFBAKJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.61
Rot. Bonds2

About 7-oxoazepane-2,2-dicarboxamide

7-oxoazepane-2,2-dicarboxamide (PubChem CID 135799851) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 7-oxoazepane-2,2-dicarboxamide.

Molecular Properties

Compound Name7-oxoazepane-2,2-dicarboxamide
PubChem CID135799851
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name7-oxoazepane-2,2-dicarboxamide
SMILESNC(=O)C1(C(N)=O)CCCCC(=O)N1
InChIInChI=1S/C8H13N3O3/c9-6(13)8(7(10)14)4-2-1-3-5(12)11-8/h1-4H2,(H2,9,13)(H2,10,14)(H,11,12)
InChIKeyPYIKHHSSXFBAKJ-UHFFFAOYSA-N
XLogP-1.61
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxoazepane-2,2-dicarboxamide?
The IUPAC name of 7-oxoazepane-2,2-dicarboxamide (CID 135799851) is 7-oxoazepane-2,2-dicarboxamide.
What is the SMILES notation for 7-oxoazepane-2,2-dicarboxamide?
The canonical SMILES for 7-oxoazepane-2,2-dicarboxamide is NC(=O)C1(C(N)=O)CCCCC(=O)N1.
What is the InChIKey of 7-oxoazepane-2,2-dicarboxamide?
The InChIKey is PYIKHHSSXFBAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c9-6(13)8(7(10)14)4-2-1-3-5(12)11-8/h1-4H2,(H2,9,13)(H2,10,14)(H,11,12).
What are the key properties of 7-oxoazepane-2,2-dicarboxamide?
7-oxoazepane-2,2-dicarboxamide has a molecular weight of 199.21 g/mol, XLogP of -1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxoazepane-2,2-dicarboxamide is sourced from PubChem (CID 135799851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).