N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid

C11H15N3O5 — CID 173253753

IUPACN-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid
SMILESCON=C(C#N)C1CN2CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C9H13N3O.C2H2O4/c1-13-11-9(4-10)8-6-12-3-2-7(8)5-12;3-1(4)2(5)6/h7-8H,2-3,5-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyPKYIWAIVDMXTOZ-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.38
Rot. Bonds2

About N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid

N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid (PubChem CID 173253753) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid.

Molecular Properties

Compound NameN-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid
PubChem CID173253753
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC NameN-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid
SMILESCON=C(C#N)C1CN2CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C9H13N3O.C2H2O4/c1-13-11-9(4-10)8-6-12-3-2-7(8)5-12;3-1(4)2(5)6/h7-8H,2-3,5-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyPKYIWAIVDMXTOZ-UHFFFAOYSA-N
XLogP-0.38
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxyiminoacetonitrile
CID 73192825
(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrobromide
CID 67402613
methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate
CID 58575731
N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl fluoride
CID 76820617
ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate
CID 138718030
2-amino-1-[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]ethanone
CID 131859028
1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
CID 172821222
3-hydroxy-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105434705
(2E)-2-cyclopropyl-2-methoxyiminoacetic acid
CID 174045839
1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone
CID 57210221
3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid
CID 87886377
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471

Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid?
The IUPAC name of N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid (CID 173253753) is N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid.
What is the SMILES notation for N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid?
The canonical SMILES for N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid is CON=C(C#N)C1CN2CCC1C2.O=C(O)C(=O)O.
What is the InChIKey of N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid?
The InChIKey is PKYIWAIVDMXTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.C2H2O4/c1-13-11-9(4-10)8-6-12-3-2-7(8)5-12;3-1(4)2(5)6/h7-8H,2-3,5-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid?
N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid has a molecular weight of 269.26 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid is sourced from PubChem (CID 173253753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).