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

C13H15N3O4 — CID 65366431

IUPAC4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CC(=O)c2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C13H15N3O4/c17-12(8-15-6-2-5-14-13(18)9-15)10-3-1-4-11(7-10)16(19)20/h1,3-4,7H,2,5-6,8-9H2,(H,14,18)
InChIKeyIQFOHADPEGPHDM-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.60
Rot. Bonds4

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

4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one (PubChem CID 65366431) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
PubChem CID65366431
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CC(=O)c2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C13H15N3O4/c17-12(8-15-6-2-5-14-13(18)9-15)10-3-1-4-11(7-10)16(19)20/h1,3-4,7H,2,5-6,8-9H2,(H,14,18)
InChIKeyIQFOHADPEGPHDM-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

2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036971
4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366624
4-[2-(3-methylphenyl)-2-oxoethyl]piperazin-2-one
CID 62052117
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazin-2-one
CID 60680435
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
CID 114509699
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366677
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one (CID 65366431) is 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one is O=C1CN(CC(=O)c2cccc([N+](=O)[O-])c2)CCCN1.
What is the InChIKey of 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The InChIKey is IQFOHADPEGPHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-12(8-15-6-2-5-14-13(18)9-15)10-3-1-4-11(7-10)16(19)20/h1,3-4,7H,2,5-6,8-9H2,(H,14,18).
What are the key properties of 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-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 4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).