azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane

C17H27N4O2+ — CID 173103101

IUPACazepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane
SMILESC1CCCNCC1.O=[N+]([O-])c1ccc(C23CCC[NH+]2CC3)nc1
InChIInChI=1S/C11H13N3O2.C6H13N/c15-14(16)9-2-3-10(12-8-9)11-4-1-6-13(11)7-5-11;1-2-4-6-7-5-3-1/h2-3,8H,1,4-7H2;7H,1-6H2/p+1
InChIKeyBGOFMHAXLDPLAM-UHFFFAOYSA-O
MW319.43 g/mol
LogP1.42
Rot. Bonds2

About azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane

azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane (PubChem CID 173103101) has the molecular formula C17H27N4O2+ and a molecular weight of 319.43 g/mol. Its IUPAC name is azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane.

Molecular Properties

Compound Nameazepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane
PubChem CID173103101
Molecular FormulaC17H27N4O2+
Molecular Weight319.43 g/mol
Exact Mass319.21
IUPAC Nameazepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane
SMILESC1CCCNCC1.O=[N+]([O-])c1ccc(C23CCC[NH+]2CC3)nc1
InChIInChI=1S/C11H13N3O2.C6H13N/c15-14(16)9-2-3-10(12-8-9)11-4-1-6-13(11)7-5-11;1-2-4-6-7-5-3-1/h2-3,8H,1,4-7H2;7H,1-6H2/p+1
InChIKeyBGOFMHAXLDPLAM-UHFFFAOYSA-O
XLogP1.42
TPSA72.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-methylsulfonylcyclopropyl)-5-nitropyridine
CID 170324953
N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 113400635
3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
CID 71302762
5-nitro-2-piperidin-4-ylsulfanylpyridine
CID 71303792
methane;5-nitropyridin-2-amine
CID 174857781
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
5-nitro-2-[(3R)-pyrrolidin-3-yl]oxypyridine
CID 53255914
5-nitro-2-pyrazolidin-1-ylpyridine
CID 130927658
5-nitro-2-[(2S)-pyrrolidin-2-yl]pyridine
CID 55274091
N-(5-nitro-2-pyridinyl)cyclohexanecarboxamide
CID 2931199
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154

Frequently Asked Questions

What is the IUPAC name of azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane?
The IUPAC name of azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane (CID 173103101) is azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane.
What is the SMILES notation for azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane?
The canonical SMILES for azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane is C1CCCNCC1.O=[N+]([O-])c1ccc(C23CCC[NH+]2CC3)nc1.
What is the InChIKey of azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane?
The InChIKey is BGOFMHAXLDPLAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3O2.C6H13N/c15-14(16)9-2-3-10(12-8-9)11-4-1-6-13(11)7-5-11;1-2-4-6-7-5-3-1/h2-3,8H,1,4-7H2;7H,1-6H2/p+1.
What are the key properties of azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane?
azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane has a molecular weight of 319.43 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;5-(5-nitro-2-pyridinyl)-1-azoniabicyclo[3.2.0]heptane is sourced from PubChem (CID 173103101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).