2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide

C12H15ClN4O — CID 137006828

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(N2CC3CCC2C3)c1Cl
InChIInChI=1S/C12H15ClN4O/c13-10-9(11(14)16-18)3-4-15-12(10)17-6-7-1-2-8(17)5-7/h3-4,7-8,18H,1-2,5-6H2,(H2,14,16)
InChIKeyMCFIZIXYKXYBAU-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.82
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide (PubChem CID 137006828) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide
PubChem CID137006828
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(N2CC3CCC2C3)c1Cl
InChIInChI=1S/C12H15ClN4O/c13-10-9(11(14)16-18)3-4-15-12(10)17-6-7-1-2-8(17)5-7/h3-4,7-8,18H,1-2,5-6H2,(H2,14,16)
InChIKeyMCFIZIXYKXYBAU-UHFFFAOYSA-N
XLogP1.82
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.82
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 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide (CID 137006828) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide is N/C(=N/O)c1ccnc(N2CC3CCC2C3)c1Cl.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide?
The InChIKey is MCFIZIXYKXYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c13-10-9(11(14)16-18)3-4-15-12(10)17-6-7-1-2-8(17)5-7/h3-4,7-8,18H,1-2,5-6H2,(H2,14,16).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide has a molecular weight of 266.73 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide is sourced from PubChem (CID 137006828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).