disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate

C6H9N3Na2O4 — CID 135535914

IUPACdisodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate
SMILESO=C([O-])C1CCCCN1/[N+]([O-])=N/[O-].[Na+].[Na+]
InChIInChI=1S/C6H11N3O4.2Na/c10-6(11)5-3-1-2-4-8(5)9(13)7-12;;/h5,12H,1-4H2,(H,10,11);;/q;2*+1/p-2/b9-7-;;
InChIKeyKCIVOFHRMSBUNS-COUYFGMESA-L
MW233.13 g/mol
LogP-7.03
Rot. Bonds2

About disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate

disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate (PubChem CID 135535914) has the molecular formula C6H9N3Na2O4 and a molecular weight of 233.13 g/mol. Its IUPAC name is disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namedisodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate
PubChem CID135535914
Molecular FormulaC6H9N3Na2O4
Molecular Weight233.13 g/mol
Exact Mass233.04
IUPAC Namedisodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate
SMILESO=C([O-])C1CCCCN1/[N+]([O-])=N/[O-].[Na+].[Na+]
InChIInChI=1S/C6H11N3O4.2Na/c10-6(11)5-3-1-2-4-8(5)9(13)7-12;;/h5,12H,1-4H2,(H,10,11);;/q;2*+1/p-2/b9-7-;;
InChIKeyKCIVOFHRMSBUNS-COUYFGMESA-L
XLogP-7.03
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 5-7.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-Nitrosopipecolic acid
CID 20614
2-Piperidinecarboxylic acid, 1-nitro-, DL-
CID 98368
2-Piperidinecarboxylic acid, 1-nitroso-, (S)-
CID 23618315
4,5,6,7-tetrahydro-3aH-oxadiazolo[3,4-a]pyridin-8-ium-3-one
CID 14894226
amino (2S)-1-aminopiperidine-2-carboxylate
CID 117670454
(E)-(2-carboxypiperidin-1-yl)-oxido-oxidoiminoazanium
CID 136387910
(2-Carboxypiperidin-1-yl)-hydroxyimino-oxidoazanium
CID 136387911
(E)-(2-carboxypiperidin-1-yl)-hydroxyimino-oxidoazanium
CID 137208425
1-Azidopiperidine-2-carboxylic acid
CID 140333647
(2S)-piperidin-1-ide-2-carboxylate
CID 145032257
Hydroxyimino-(2-methoxycarbonylpiperidin-1-yl)-oxidoazanium
CID 172844379
1-[Nitroso(oxido)amino]piperidine-2-carboxylic acid
CID 10082699

Frequently Asked Questions

What is the IUPAC name of disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate?
The IUPAC name of disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate (CID 135535914) is disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate.
What is the SMILES notation for disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate?
The canonical SMILES for disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate is O=C([O-])C1CCCCN1/[N+]([O-])=N/[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate?
The InChIKey is KCIVOFHRMSBUNS-COUYFGMESA-L. The full InChI is InChI=1S/C6H11N3O4.2Na/c10-6(11)5-3-1-2-4-8(5)9(13)7-12;;/h5,12H,1-4H2,(H,10,11);;/q;2*+1/p-2/b9-7-;;.
What are the key properties of disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate?
disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate has a molecular weight of 233.13 g/mol, XLogP of -7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(Z)-oxido(oxidoimino)azaniumyl]piperidine-2-carboxylate is sourced from PubChem (CID 135535914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).