(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone

C15H18ClNO2 — CID 82830242

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H18ClNO2/c1-9-13(3-2-4-14(9)18)15(19)17-11-5-6-12(17)8-10(16)7-11/h2-4,10-12,18H,5-8H2,1H3
InChIKeyUHRFPQLZKCZHMP-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.08
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone (PubChem CID 82830242) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone
PubChem CID82830242
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H18ClNO2/c1-9-13(3-2-4-14(9)18)15(19)17-11-5-6-12(17)8-10(16)7-11/h2-4,10-12,18H,5-8H2,1H3
InChIKeyUHRFPQLZKCZHMP-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone
CID 114026510
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-fluorophenyl)methanone
CID 63764552
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone
CID 104615703
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 63764476
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone
CID 79808876
(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 65309274
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-hydroxyphenyl)methanone
CID 63763664
(3,4-dihydroxypyrrolidin-1-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 106669828
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
CID 61234972
(3-hydroxyazetidin-1-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82829609
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 80677380
2-[1-(3-hydroxy-2-methylbenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 82809405

Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone (CID 82830242) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone is Cc1c(O)cccc1C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone?
The InChIKey is UHRFPQLZKCZHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-9-13(3-2-4-14(9)18)15(19)17-11-5-6-12(17)8-10(16)7-11/h2-4,10-12,18H,5-8H2,1H3.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone has a molecular weight of 279.77 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone is sourced from PubChem (CID 82830242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).