(1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium

C8H15N3O4 — CID 134862454

IUPAC(1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium
SMILESO=[N+]([O-])C(CC[NH+]1CCCCC1)=[N+]([O-])[O-]
InChIInChI=1S/C8H14N3O4/c12-10(13)8(11(14)15)4-7-9-5-2-1-3-6-9/h1-7H2/q-1/p+1
InChIKeyXIZCHRHRPDBATB-UHFFFAOYSA-O
MW217.22 g/mol
LogP-0.87
Rot. Bonds3

About (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium

(1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium (PubChem CID 134862454) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium.

Molecular Properties

Compound Name(1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium
PubChem CID134862454
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name(1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium
SMILESO=[N+]([O-])C(CC[NH+]1CCCCC1)=[N+]([O-])[O-]
InChIInChI=1S/C8H14N3O4/c12-10(13)8(11(14)15)4-7-9-5-2-1-3-6-9/h1-7H2/q-1/p+1
InChIKeyXIZCHRHRPDBATB-UHFFFAOYSA-O
XLogP-0.87
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 11109325
1-propylpiperidin-1-ium
CID 36689403
3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
CID 3419888
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4742166
N-(2-chlorophenyl)-3-piperidin-1-ium-1-ylpropanamide
CID 4742381
4-chloro-N-(2-piperidin-1-ium-1-ylethyl)benzamide
CID 5235614
2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 162509171
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propanoate
CID 7059197
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol
CID 159792761

Frequently Asked Questions

What is the IUPAC name of (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium?
The IUPAC name of (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium (CID 134862454) is (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium.
What is the SMILES notation for (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium?
The canonical SMILES for (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium is O=[N+]([O-])C(CC[NH+]1CCCCC1)=[N+]([O-])[O-].
What is the InChIKey of (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium?
The InChIKey is XIZCHRHRPDBATB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N3O4/c12-10(13)8(11(14)15)4-7-9-5-2-1-3-6-9/h1-7H2/q-1/p+1.
What are the key properties of (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium?
(1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium has a molecular weight of 217.22 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitro-3-piperidin-1-ium-1-ylpropylidene)-dioxidoazanium is sourced from PubChem (CID 134862454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).