3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide

C13H14ClNO2 — CID 22210063

IUPAC3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide
SMILES[O-][NH+](O)C1C2C=CC(C2)C1c1ccccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-11-4-2-1-3-10(11)12-8-5-6-9(7-8)13(12)15(16)17/h1-6,8-9,12-13,15-16H,7H2
InChIKeyDTKPYAKNWVMZIU-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.77
Rot. Bonds2

About 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide

3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide (PubChem CID 22210063) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide
PubChem CID22210063
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide
SMILES[O-][NH+](O)C1C2C=CC(C2)C1c1ccccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-11-4-2-1-3-10(11)12-8-5-6-9(7-8)13(12)15(16)17/h1-6,8-9,12-13,15-16H,7H2
InChIKeyDTKPYAKNWVMZIU-UHFFFAOYSA-N
XLogP1.77
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
7-chlorotetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6,12-tetraene
CID 67137847
(1R,2R,6R,7R)-4-(2,6-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124837322
2-chloro-N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124714552
2-chloro-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7089014
(1R,2S,3R,10R,11R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-diol
CID 100934391
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
cis-(1R,2R)-2-(2-chlorophenyl)cyclopropan-1-amine
CID 39236190
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
5-(2-chlorophenyl)pyrrolidin-3-ol;hydrochloride
CID 115039948
N-methyl-2-[3-[2-(methylamino)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]aniline
CID 139890015

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide?
The IUPAC name of 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide (CID 22210063) is 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide?
The canonical SMILES for 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide is [O-][NH+](O)C1C2C=CC(C2)C1c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide?
The InChIKey is DTKPYAKNWVMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-11-4-2-1-3-10(11)12-8-5-6-9(7-8)13(12)15(16)17/h1-6,8-9,12-13,15-16H,7H2.
What are the key properties of 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide?
3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide has a molecular weight of 251.71 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide is sourced from PubChem (CID 22210063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).