1-(2,4-dinitrophenyl)-1,4-diazepan-5-one

C11H12N4O5 — CID 71900709

IUPAC1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H12N4O5/c16-11-3-5-13(6-4-12-11)9-2-1-8(14(17)18)7-10(9)15(19)20/h1-2,7H,3-6H2,(H,12,16)
InChIKeyHDWCPZOQHCALPW-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.83
Rot. Bonds3

About 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one

1-(2,4-dinitrophenyl)-1,4-diazepan-5-one (PubChem CID 71900709) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
PubChem CID71900709
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H12N4O5/c16-11-3-5-13(6-4-12-11)9-2-1-8(14(17)18)7-10(9)15(19)20/h1-2,7H,3-6H2,(H,12,16)
InChIKeyHDWCPZOQHCALPW-UHFFFAOYSA-N
XLogP0.83
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
CID 63002704
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one
CID 80831405
4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
CID 126667736
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 114404077
1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine
CID 158807698

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one (CID 71900709) is 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one is O=C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one?
The InChIKey is HDWCPZOQHCALPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c16-11-3-5-13(6-4-12-11)9-2-1-8(14(17)18)7-10(9)15(19)20/h1-2,7H,3-6H2,(H,12,16).
What are the key properties of 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one?
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one has a molecular weight of 280.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 71900709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).