4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one

C13H15N3O5 — CID 62897600

IUPAC4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)COc2ccccc2[N+](=O)[O-])CCCN1
InChIInChI=1S/C13H15N3O5/c17-12-8-15(7-3-6-14-12)13(18)9-21-11-5-2-1-4-10(11)16(19)20/h1-2,4-5H,3,6-9H2,(H,14,17)
InChIKeyCNYHOMMNSVFLIR-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.32
Rot. Bonds4

About 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one

4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one (PubChem CID 62897600) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one
PubChem CID62897600
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)COc2ccccc2[N+](=O)[O-])CCCN1
InChIInChI=1S/C13H15N3O5/c17-12-8-15(7-3-6-14-12)13(18)9-21-11-5-2-1-4-10(11)16(19)20/h1-2,4-5H,3,6-9H2,(H,14,17)
InChIKeyCNYHOMMNSVFLIR-UHFFFAOYSA-N
XLogP0.32
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 62896297
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
CID 62896074
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one (CID 62897600) is 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one is O=C1CN(C(=O)COc2ccccc2[N+](=O)[O-])CCCN1.
What is the InChIKey of 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one?
The InChIKey is CNYHOMMNSVFLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12-8-15(7-3-6-14-12)13(18)9-21-11-5-2-1-4-10(11)16(19)20/h1-2,4-5H,3,6-9H2,(H,14,17).
What are the key properties of 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one?
4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one has a molecular weight of 293.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62897600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).