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

C13H15N3O5 — CID 62897600

IUPAC4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one
SMILESC1CNC(=O)CN(C1)C(=O)COC2=CC=CC=C2[N+](=O)[O-]
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
MW293.27 g/mol
LogP0.70
Rot. Bonds3

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 293.27 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 Weight293.27 g/mol
Exact Mass293.10
IUPAC Name4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one
SMILESC1CNC(=O)CN(C1)C(=O)COC2=CC=CC=C2[N+](=O)[O-]
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
XLogP0.70
TPSA104.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity409

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.70
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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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 C1CNC(=O)CN(C1)C(=O)COC2=CC=CC=C2[N+](=O)[O-].
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 293.27 g/mol, XLogP of 0.70, 3 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).