1-(2,4-dinitrophenyl)azocane

C13H17N3O4 — CID 9311675

IUPAC1-(2,4-dinitrophenyl)azocane
SMILESO=[N+]([O-])c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-15(18)11-6-7-12(13(10-11)16(19)20)14-8-4-2-1-3-5-9-14/h6-7,10H,1-5,8-9H2
InChIKeyPRSZSTVUTJEXKY-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.27
Rot. Bonds3

About 1-(2,4-dinitrophenyl)azocane

1-(2,4-dinitrophenyl)azocane (PubChem CID 9311675) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)azocane.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)azocane
PubChem CID9311675
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-(2,4-dinitrophenyl)azocane
SMILESO=[N+]([O-])c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-15(18)11-6-7-12(13(10-11)16(19)20)14-8-4-2-1-3-5-9-14/h6-7,10H,1-5,8-9H2
InChIKeyPRSZSTVUTJEXKY-UHFFFAOYSA-N
XLogP3.27
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.27
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)azepane
CID 2731658
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)azocane?
The IUPAC name of 1-(2,4-dinitrophenyl)azocane (CID 9311675) is 1-(2,4-dinitrophenyl)azocane.
What is the SMILES notation for 1-(2,4-dinitrophenyl)azocane?
The canonical SMILES for 1-(2,4-dinitrophenyl)azocane is O=[N+]([O-])c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)azocane?
The InChIKey is PRSZSTVUTJEXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-15(18)11-6-7-12(13(10-11)16(19)20)14-8-4-2-1-3-5-9-14/h6-7,10H,1-5,8-9H2.
What are the key properties of 1-(2,4-dinitrophenyl)azocane?
1-(2,4-dinitrophenyl)azocane has a molecular weight of 279.30 g/mol, XLogP of 3.27, 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)azocane is sourced from PubChem (CID 9311675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).