7-(2,4-dinitrophenyl)azepan-2-one

C12H13N3O5 — CID 121009002

IUPAC7-(2,4-dinitrophenyl)azepan-2-one
SMILESO=C1CCCCC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1
InChIInChI=1S/C12H13N3O5/c16-12-4-2-1-3-10(13-12)9-6-5-8(14(17)18)7-11(9)15(19)20/h5-7,10H,1-4H2,(H,13,16)
InChIKeyQVXRQLLYGVOOPH-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.23
Rot. Bonds3

About 7-(2,4-dinitrophenyl)azepan-2-one

7-(2,4-dinitrophenyl)azepan-2-one (PubChem CID 121009002) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 7-(2,4-dinitrophenyl)azepan-2-one.

Molecular Properties

Compound Name7-(2,4-dinitrophenyl)azepan-2-one
PubChem CID121009002
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name7-(2,4-dinitrophenyl)azepan-2-one
SMILESO=C1CCCCC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1
InChIInChI=1S/C12H13N3O5/c16-12-4-2-1-3-10(13-12)9-6-5-8(14(17)18)7-11(9)15(19)20/h5-7,10H,1-4H2,(H,13,16)
InChIKeyQVXRQLLYGVOOPH-UHFFFAOYSA-N
XLogP2.23
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.23
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-(2,4-dinitrophenyl)azepane
CID 57177004
(5S)-5-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 129411077
4-(2,4-dinitrophenyl)piperidine
CID 15925829
4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 91132080
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
(2S)-2-(4-fluoro-2-nitrophenyl)piperidine
CID 131395482
4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one
CID 75436444
2-(4-fluoro-2-nitrophenyl)azepane
CID 113417343
(2R)-2-(4-fluoro-2-nitrophenyl)piperidine;hydrochloride
CID 171195482
7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 154621928
(2R)-2-(4-methyl-2-nitrophenyl)pyrrolidine
CID 66519018
4-(4-nitrophenyl)azetidin-2-one
CID 55255418

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dinitrophenyl)azepan-2-one?
The IUPAC name of 7-(2,4-dinitrophenyl)azepan-2-one (CID 121009002) is 7-(2,4-dinitrophenyl)azepan-2-one.
What is the SMILES notation for 7-(2,4-dinitrophenyl)azepan-2-one?
The canonical SMILES for 7-(2,4-dinitrophenyl)azepan-2-one is O=C1CCCCC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1.
What is the InChIKey of 7-(2,4-dinitrophenyl)azepan-2-one?
The InChIKey is QVXRQLLYGVOOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-12-4-2-1-3-10(13-12)9-6-5-8(14(17)18)7-11(9)15(19)20/h5-7,10H,1-4H2,(H,13,16).
What are the key properties of 7-(2,4-dinitrophenyl)azepan-2-one?
7-(2,4-dinitrophenyl)azepan-2-one has a molecular weight of 279.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dinitrophenyl)azepan-2-one is sourced from PubChem (CID 121009002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).