2-(2,4-dinitrophenyl)azepane

C12H15N3O4 — CID 57177004

IUPAC2-(2,4-dinitrophenyl)azepane
SMILESO=[N+]([O-])c1ccc(C2CCCCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c16-14(17)9-5-6-10(12(8-9)15(18)19)11-4-2-1-3-7-13-11/h5-6,8,11,13H,1-4,7H2
InChIKeySWSUYTXURSMQSX-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.71
Rot. Bonds3

About 2-(2,4-dinitrophenyl)azepane

2-(2,4-dinitrophenyl)azepane (PubChem CID 57177004) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)azepane.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)azepane
PubChem CID57177004
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-(2,4-dinitrophenyl)azepane
SMILESO=[N+]([O-])c1ccc(C2CCCCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c16-14(17)9-5-6-10(12(8-9)15(18)19)11-4-2-1-3-7-13-11/h5-6,8,11,13H,1-4,7H2
InChIKeySWSUYTXURSMQSX-UHFFFAOYSA-N
XLogP2.71
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.71
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-(4-fluoro-2-nitrophenyl)azepane
CID 113417343
(2S)-2-(4-fluoro-2-nitrophenyl)piperidine
CID 131395482
(2R)-2-(4-fluoro-2-nitrophenyl)piperidine;hydrochloride
CID 171195482
7-(2,4-dinitrophenyl)azepan-2-one
CID 121009002
(2R)-2-(4-methyl-2-nitrophenyl)pyrrolidine
CID 66519018
(2R)-2-(2-nitrophenyl)piperidine;hydrochloride
CID 171195300
(2S)-2-(5-chloro-2-nitrophenyl)piperidine
CID 131335859
4-(2,4-dinitrophenyl)piperidine
CID 15925829
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
(2R)-2-(5-fluoro-2-nitrophenyl)pyrrolidine;hydrochloride
CID 171195941
4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride
CID 171195223

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)azepane?
The IUPAC name of 2-(2,4-dinitrophenyl)azepane (CID 57177004) is 2-(2,4-dinitrophenyl)azepane.
What is the SMILES notation for 2-(2,4-dinitrophenyl)azepane?
The canonical SMILES for 2-(2,4-dinitrophenyl)azepane is O=[N+]([O-])c1ccc(C2CCCCCN2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)azepane?
The InChIKey is SWSUYTXURSMQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-14(17)9-5-6-10(12(8-9)15(18)19)11-4-2-1-3-7-13-11/h5-6,8,11,13H,1-4,7H2.
What are the key properties of 2-(2,4-dinitrophenyl)azepane?
2-(2,4-dinitrophenyl)azepane has a molecular weight of 265.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)azepane is sourced from PubChem (CID 57177004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).