1-(2,4-dinitrophenyl)azepane

C12H15N3O4 — CID 2731658

IUPAC1-(2,4-dinitrophenyl)azepane
SMILESO=[N+]([O-])c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c16-14(17)10-5-6-11(12(9-10)15(18)19)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2
InChIKeyINKRSLKJVZILKS-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.88
Rot. Bonds3

About 1-(2,4-dinitrophenyl)azepane

1-(2,4-dinitrophenyl)azepane (PubChem CID 2731658) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)azepane.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)azepane
PubChem CID2731658
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-(2,4-dinitrophenyl)azepane
SMILESO=[N+]([O-])c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c16-14(17)10-5-6-11(12(9-10)15(18)19)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2
InChIKeyINKRSLKJVZILKS-UHFFFAOYSA-N
XLogP2.88
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine
CID 71413462
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)azepane?
The IUPAC name of 1-(2,4-dinitrophenyl)azepane (CID 2731658) is 1-(2,4-dinitrophenyl)azepane.
What is the SMILES notation for 1-(2,4-dinitrophenyl)azepane?
The canonical SMILES for 1-(2,4-dinitrophenyl)azepane is O=[N+]([O-])c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)azepane?
The InChIKey is INKRSLKJVZILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-14(17)10-5-6-11(12(9-10)15(18)19)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-(2,4-dinitrophenyl)azepane?
1-(2,4-dinitrophenyl)azepane has a molecular weight of 265.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)azepane is sourced from PubChem (CID 2731658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).