2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide

C13H16BrN3O — CID 114903972

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1N1CC2CCC1C2
InChIInChI=1S/C13H16BrN3O/c14-9-2-4-11(13(15)16-18)12(6-9)17-7-8-1-3-10(17)5-8/h2,4,6,8,10,18H,1,3,5,7H2,(H2,15,16)
InChIKeyLXXPRNLKQPGLQU-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.53
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 114903972) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID114903972
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1N1CC2CCC1C2
InChIInChI=1S/C13H16BrN3O/c14-9-2-4-11(13(15)16-18)12(6-9)17-7-8-1-3-10(17)5-8/h2,4,6,8,10,18H,1,3,5,7H2,(H2,15,16)
InChIKeyLXXPRNLKQPGLQU-UHFFFAOYSA-N
XLogP2.53
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004542
4-bromo-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903960
4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903868
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
2-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxypyridine-3-carboximidamide
CID 54980530
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide
CID 54980529
4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
CID 114904035
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903916
2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide
CID 137006828
1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromophenyl]propan-2-amine
CID 114061955
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline
CID 66112490
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 54980628

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide (CID 114903972) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(Br)cc1N1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is LXXPRNLKQPGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-9-2-4-11(13(15)16-18)12(6-9)17-7-8-1-3-10(17)5-8/h2,4,6,8,10,18H,1,3,5,7H2,(H2,15,16).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide has a molecular weight of 310.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114903972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).