5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

C13H16ClN3O2 — CID 77135908

IUPAC5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESNC(=NO)c1cc(Cl)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H16ClN3O2/c14-8-1-4-12(11(5-8)13(15)16-18)17-6-9-2-3-10(7-17)19-9/h1,4-5,9-10,18H,2-3,6-7H2,(H2,15,16)
InChIKeyFXHHSAPNIGEITQ-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.80
Rot. Bonds2

About 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (PubChem CID 77135908) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
PubChem CID77135908
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESNC(=NO)c1cc(Cl)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H16ClN3O2/c14-8-1-4-12(11(5-8)13(15)16-18)17-6-9-2-3-10(7-17)19-9/h1,4-5,9-10,18H,2-3,6-7H2,(H2,15,16)
InChIKeyFXHHSAPNIGEITQ-UHFFFAOYSA-N
XLogP1.80
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.80
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The IUPAC name of 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (CID 77135908) is 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is NC(=NO)c1cc(Cl)ccc1N1CC2CCC(C1)O2.
What is the InChIKey of 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The InChIKey is FXHHSAPNIGEITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-8-1-4-12(11(5-8)13(15)16-18)17-6-9-2-3-10(7-17)19-9/h1,4-5,9-10,18H,2-3,6-7H2,(H2,15,16).
What are the key properties of 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide has a molecular weight of 281.74 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 77135908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).