1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one

C13H15N3O4 — CID 63004144

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C13H15N3O4/c17-12(9-15-6-4-13(18)14-5-7-15)10-2-1-3-11(8-10)16(19)20/h1-3,8H,4-7,9H2,(H,14,18)
InChIKeyCDHHOEVGTBGIEP-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.60
Rot. Bonds4

About 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one

1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one (PubChem CID 63004144) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
PubChem CID63004144
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C13H15N3O4/c17-12(9-15-6-4-13(18)14-5-7-15)10-2-1-3-11(8-10)16(19)20/h1-3,8H,4-7,9H2,(H,14,18)
InChIKeyCDHHOEVGTBGIEP-UHFFFAOYSA-N
XLogP0.60
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.60
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

4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366431
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
1-phenacyl-1,4-diazepan-5-one
CID 63004139
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
CID 114509699
2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036971
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazin-2-one
CID 60680435
4-[2-(3-methylphenyl)-2-oxoethyl]piperazin-2-one
CID 62052117
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one (CID 63004144) is 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one is O=C1CCN(CC(=O)c2cccc([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one?
The InChIKey is CDHHOEVGTBGIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-12(9-15-6-4-13(18)14-5-7-15)10-2-1-3-11(8-10)16(19)20/h1-3,8H,4-7,9H2,(H,14,18).
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one?
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one has a molecular weight of 277.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).